PubChemLite - 1,3-benzenedisulfonic acid, 4-((2-((aminocarbonyl)amino)-4-((5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)phenyl)azo)-, potassium sodium salt (C18H15ClFN7O7S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC(=N1)F)NC2=CC(=C(C=C2)N=NC3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)Cl

InChI

InChI=1S/C18H15ClFN7O7S2/c1-8-15(19)16(25-17(20)22-8)23-9-2-4-11(13(6-9)24-18(21)28)26-27-12-5-3-10(35(29,30)31)7-14(12)36(32,33)34/h2-7H,1H3,(H3,21,24,28)(H,22,23,25)(H,29,30,31)(H,32,33,34)

InChIKey

IOLDWFIIHQDJEH-UHFFFAOYSA-N

Compound name

4-[[2-(carbamoylamino)-4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]benzene-1,3-disulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	560.02198	218.7
[M+Na]+	582.00392	225.0
[M-H]-	558.00742	224.2
[M+NH4]+	577.04852	219.5
[M+K]+	597.97786	218.6
[M+H-H2O]+	542.01196	208.7
[M+HCOO]-	604.01290	226.2
[M+CH3COO]-	618.02855	255.3
[M+Na-2H]-	579.98937	225.2
[M]+	559.01415	222.8
[M]-	559.01525	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.02198

218.7

[M+Na]+

582.00392

225.0

[M-H]-

558.00742

224.2

[M+NH4]+

577.04852

219.5

[M+K]+

597.97786

218.6

[M+H-H2O]+

542.01196

208.7

[M+HCOO]-

604.01290

226.2

[M+CH3COO]-

618.02855

255.3

[M+Na-2H]-

579.98937

225.2

[M]+

559.01415

222.8

[M]-

559.01525

222.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,3-benzenedisulfonic acid, 4-((2-((aminocarbonyl)amino)-4-((5-chloro-2-fluoro-6-methyl-4-pyrimidinyl)amino)phenyl)azo)-, potassium sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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