CID 173344

75198-83-3

Structural Information

Molecular Formula
C21H15ClFN7O12S3
SMILES
CC1=C(C(=NC(=N1)F)NC2=CC(=C(C=C2)S(=O)(=O)O)N=NC3C(=NN(C3=O)C4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)C(=O)O)Cl
InChI
InChI=1S/C21H15ClFN7O12S3/c1-8-15(22)18(26-21(23)24-8)25-9-2-4-13(44(37,38)39)11(6-9)27-28-16-17(20(32)33)29-30(19(16)31)12-7-10(43(34,35)36)3-5-14(12)45(40,41)42/h2-7,16H,1H3,(H,32,33)(H,24,25,26)(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
IPSFSGFATTYFGB-UHFFFAOYSA-N
Compound name
4-[[5-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-1-(2,5-disulfophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

706.96136 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.96864 217.4
[M+Na]+ 729.95058 229.3
[M-H]- 705.95408 215.7
[M+NH4]+ 724.99518 221.6
[M+K]+ 745.92452 214.6
[M+H-H2O]+ 689.95862 203.0
[M+HCOO]- 751.95956 223.5
[M+CH3COO]- 765.97521 269.4
[M+Na-2H]- 727.93603 228.5
[M]+ 706.96081 245.1
[M]- 706.96191 245.1
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.