CID 80694

Acid yellow 29

Structural Information

Molecular Formula
C22H18ClN5O6S2
SMILES
CC1=C(C(=O)N(N1)C2=C(C=CC(=C2)S(=O)(=O)O)Cl)N=NC3=CC(=CC=C3)S(=O)(=O)NC4=CC=CC=C4
InChI
InChI=1S/C22H18ClN5O6S2/c1-14-21(22(29)28(26-14)20-13-18(36(32,33)34)10-11-19(20)23)25-24-16-8-5-9-17(12-16)35(30,31)27-15-6-3-2-4-7-15/h2-13,26-27H,1H3,(H,32,33,34)
InChIKey
VFAMNXJTULSJMY-UHFFFAOYSA-N
Compound name
4-chloro-3-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

547.0387 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.04598 222.5
[M+Na]+ 570.02792 234.0
[M+NH4]+ 565.07252 225.7
[M+K]+ 586.00186 227.3
[M-H]- 546.03142 227.2
[M+Na-2H]- 568.01337 231.2
[M]+ 547.03815 226.4
[M]- 547.03925 226.4
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

patents stripe