CID 165361115

Dtxsid501341282

Structural Information

Molecular Formula
C24H16ClF2N7O12S3
SMILES
C1=CC(/C(=C(/N=NC2=C(C=C(C=C2)NC3=C(C(=NC(=N3)F)F)Cl)C(=O)O)\N=NC4=C(C(=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)O)/C=C1)S(=O)(=O)O
InChI
InChI=1S/C24H16ClF2N7O12S3/c25-18-20(26)29-24(27)30-22(18)28-10-5-6-14(13(7-10)23(36)37)31-33-21(12-3-1-2-4-16(12)48(41,42)43)34-32-15-8-11(47(38,39)40)9-17(19(15)35)49(44,45)46/h1-9,16,35H,(H,36,37)(H,28,29,30)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b21-12-,33-31?,34-32?
InChIKey
GWPXSFSEZFUUEU-KPMVQSNDSA-N
Compound name
5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[[(Z)-[(2-hydroxy-3,5-disulfophenyl)diazenyl]-(6-sulfocyclohexa-2,4-dien-1-ylidene)methyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.9676 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.97488 236.3
[M+Na]+ 785.95682 247.4
[M-H]- 761.96032 237.4
[M+NH4]+ 781.00142 241.4
[M+K]+ 801.93076 233.0
[M+H-H2O]+ 745.96486 221.3
[M+HCOO]- 807.96580 242.9
[M+CH3COO]- 821.98145 284.8
[M+Na-2H]- 783.94227 259.2
[M]+ 762.96705 271.5
[M]- 762.96815 271.5
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.