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 217.1
[M+Na]+ 544.10098 226.6
[M+NH4]+ 539.14558 219.5
[M+K]+ 560.07492 223.0
[M-H]- 520.10448 223.6
[M+Na-2H]- 542.08643 226.3
[M]+ 521.11121 220.2
[M]- 521.11231 220.2
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.