CID 136192392

134595-59-8

Structural Information

Molecular Formula
C18H16ClFN6O8S2
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)pyridin-3-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

562.01434 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.02162 221.2
[M+Na]+ 585.00356 230.1
[M-H]- 561.00706 225.7
[M+NH4]+ 580.04816 221.3
[M+K]+ 600.97750 223.0
[M+H-H2O]+ 545.01160 211.6
[M+HCOO]- 607.01254 225.8
[M+CH3COO]- 621.02819 250.5
[M+Na-2H]- 582.98901 226.0
[M]+ 562.01379 228.8
[M]- 562.01489 228.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.