PubChemLite - 68155-62-4 (C22H15ClF2N6O7S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C(C=CC(=C1)NC2=C(C(=NC(=N2)F)F)Cl)N=NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C22H15ClF2N6O7S2/c1-10(32)26-17-8-12(27-21-19(23)20(24)28-22(25)29-21)4-5-16(17)31-30-13-3-2-11-6-14(39(33,34)35)9-18(15(11)7-13)40(36,37)38/h2-9H,1H3,(H,26,32)(H,27,28,29)(H,33,34,35)(H,36,37,38)

InChIKey

DBUAZGAFPMDFHI-UHFFFAOYSA-N

Compound name

7-[[2-acetamido-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-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]+	613.01728	229.2
[M+Na]+	634.99922	236.7
[M-H]-	611.00272	234.5
[M+NH4]+	630.04382	229.4
[M+K]+	650.97316	230.3
[M+H-H2O]+	595.00726	218.6
[M+HCOO]-	657.00820	234.0
[M+CH3COO]-	671.02385	263.2
[M+Na-2H]-	632.98467	237.2
[M]+	612.00945	235.4
[M]-	612.01055	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.01728

229.2

[M+Na]+

634.99922

236.7

[M-H]-

611.00272

234.5

[M+NH4]+

630.04382

229.4

[M+K]+

650.97316

230.3

[M+H-H2O]+

595.00726

218.6

[M+HCOO]-

657.00820

234.0

[M+CH3COO]-

671.02385

263.2

[M+Na-2H]-

632.98467

237.2

[M]+

612.00945

235.4

[M]-

612.01055

235.4

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

68155-62-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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