CID 174934

Dtxsid501341420

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 234.1
[M+Na]+ 673.95046 244.0
[M-H]- 649.95396 239.4
[M+NH4]+ 668.99506 231.7
[M+K]+ 689.92440 236.7
[M+H-H2O]+ 633.95850 225.8
[M+HCOO]- 695.95944 232.4
[M+CH3COO]- 709.97509 261.3
[M+Na-2H]- 671.93591 236.6
[M]+ 650.96069 241.4
[M]- 650.96179 241.4
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.