CID 109842

68227-66-7

Structural Information

Molecular Formula
C23H19N7O6S
SMILES
COC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)S(=O)(=O)O)N=NC3=CN(N=C3C(=O)O)C4=CC=CC(=C4)N
InChI
InChI=1S/C23H19N7O6S/c1-36-21-12-16(26-25-15-5-3-7-18(11-15)37(33,34)35)8-9-19(21)27-28-20-13-30(29-22(20)23(31)32)17-6-2-4-14(24)10-17/h2-13H,24H2,1H3,(H,31,32)(H,33,34,35)
InChIKey
FKYQIGRLMYZGJU-UHFFFAOYSA-N
Compound name
1-(3-aminophenyl)-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.11176 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.11904 218.1
[M+Na]+ 544.10098 224.3
[M-H]- 520.10448 231.7
[M+NH4]+ 539.14558 222.2
[M+K]+ 560.07492 220.8
[M+H-H2O]+ 504.10902 206.2
[M+HCOO]- 566.10996 241.3
[M+CH3COO]- 580.12561 256.4
[M+Na-2H]- 542.08643 223.0
[M]+ 521.11121 223.8
[M]- 521.11231 223.8
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.