134595-59-8 (C18H16ClFN6O8S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(C(=C1CS(=O)(=O)O)O)C)N=NC2=C(C=CC(=C2)NC3=C(C(=NC=N3)F)Cl)S(=O)(=O)O

InChI

InChI=1S/C18H16ClFN6O8S2/c1-8-10(6-35(29,30)31)17(27)26(2)18(28)14(8)25-24-11-5-9(3-4-12(11)36(32,33)34)23-16-13(19)15(20)21-7-22-16/h3-5,7,27H,6H2,1-2H3,(H,21,22,23)(H,29,30,31)(H,32,33,34)

InChIKey

UTHNKRQNJXRINA-UHFFFAOYSA-N

Compound name

4-[(5-chloro-6-fluoropyrimidin-4-yl)amino]-2-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic 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]+	563.021616	221.2
[M+Na]+	585.003558	230.1
[M-H]-	561.007064	225.7
[M+NH4]+	580.048163	221.3
[M+K]+	600.977498	223.0
[M+H-H2O]+	545.011600	211.6
[M+HCOO]-	607.012541	225.8
[M+CH3COO]-	621.028191	250.5
[M+Na-2H]-	582.989006	226.0
[M]+	562.01379142	228.8
[M]-	562.01488858	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.021616

221.2

[M+Na]+

585.003558

230.1

[M-H]-

561.007064

225.7

[M+NH4]+

580.048163

221.3

[M+K]+

600.977498

223.0

[M+H-H2O]+

545.011600

211.6

[M+HCOO]-

607.012541

225.8

[M+CH3COO]-

621.028191

250.5

[M+Na-2H]-

582.989006

226.0

[M]+

562.01379142

228.8

[M]-

562.01488858

228.8

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

134595-59-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe