73019-07-5 (C17H12ClF2N7O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1NC2=C(C(=NC(=N2)F)F)Cl)NC(=O)N)N=NC3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C17H12ClF2N7O7S2/c18-13-14(19)24-16(20)25-15(13)22-7-1-3-9(11(5-7)23-17(21)28)26-27-10-4-2-8(35(29,30)31)6-12(10)36(32,33)34/h1-6H,(H3,21,23,28)(H,22,24,25)(H,29,30,31)(H,32,33,34)

InChIKey

PWMAWDOHDAXMCR-UHFFFAOYSA-N

Compound name

4-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-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]+	563.996876	215.9
[M+Na]+	585.978818	222.8
[M-H]-	561.982324	220.3
[M+NH4]+	581.023423	216.6
[M+K]+	601.952758	216.0
[M+H-H2O]+	545.986860	205.3
[M+HCOO]-	607.987801	222.8
[M+CH3COO]-	622.003451	255.0
[M+Na-2H]-	583.964266	222.5
[M]+	562.98905142	218.9
[M]-	562.99014858	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.996876

215.9

[M+Na]+

585.978818

222.8

[M-H]-

561.982324

220.3

[M+NH4]+

581.023423

216.6

[M+K]+

601.952758

216.0

[M+H-H2O]+

545.986860

205.3

[M+HCOO]-

607.987801

222.8

[M+CH3COO]-

622.003451

255.0

[M+Na-2H]-

583.964266

222.5

[M]+

562.98905142

218.9

[M]-

562.99014858

218.9

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

73019-07-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe