CID 91983988

Dtxsid501362670

Structural Information

Molecular Formula
C18H17ClN4O4S
SMILES
CC1=CC=C(C=C1)N2C(=O)C(C(=N2)C)N=NC3=C(C=C(C(=C3)C)Cl)S(=O)(=O)O
InChI
InChI=1S/C18H17ClN4O4S/c1-10-4-6-13(7-5-10)23-18(24)17(12(3)22-23)21-20-15-8-11(2)14(19)9-16(15)28(25,26)27/h4-9,17H,1-3H3,(H,25,26,27)
InChIKey
IEBLXJLHMJOZGU-UHFFFAOYSA-N
Compound name
5-chloro-4-methyl-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.06592 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.07320 198.7
[M+Na]+ 443.05514 210.1
[M-H]- 419.05864 209.1
[M+NH4]+ 438.09974 210.1
[M+K]+ 459.02908 204.0
[M+H-H2O]+ 403.06318 190.4
[M+HCOO]- 465.06412 213.4
[M+CH3COO]- 479.07977 228.8
[M+Na-2H]- 441.04059 198.5
[M]+ 420.06537 206.7
[M]- 420.06647 206.7
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.