CID 174934

72152-46-6

Structural Information

Molecular Formula
C20H13Cl2F2N7O8S2
SMILES
CC1=C(C(=O)N(N1)C2=C(C=CC(=C2)S(=O)(=O)O)Cl)N=NC3=CC(=CC(=C3O)NC4=C(C(=NC(=N4)F)F)Cl)S(=O)(=O)O
InChI
InChI=1S/C20H13Cl2F2N7O8S2/c1-7-15(19(33)31(30-7)13-6-8(40(34,35)36)2-3-10(13)21)29-28-12-5-9(41(37,38)39)4-11(16(12)32)25-18-14(22)17(23)26-20(24)27-18/h2-6,30,32H,1H3,(H,25,26,27)(H,34,35,36)(H,37,38,39)
InChIKey
JEDYMXCDZNTRMU-UHFFFAOYSA-N
Compound name
3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.96124 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.96852 234.6
[M+Na]+ 673.95046 243.1
[M+NH4]+ 668.99506 233.3
[M+K]+ 689.92440 240.1
[M-H]- 649.95396 233.5
[M+Na-2H]- 671.93591 238.0
[M]+ 650.96069 236.0
[M]- 650.96179 236.0
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.