CID 136180123

70529-03-2

Structural Information

Molecular Formula
C16H14ClN5O4S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)S(=O)(=O)N)O)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H14ClN5O4S/c1-9-15(16(24)22(21-9)11-4-2-3-10(17)7-11)20-19-13-8-12(27(18,25)26)5-6-14(13)23/h2-8,15,23H,1H3,(H2,18,25,26)
InChIKey
OJPWRGICTAMXKT-UHFFFAOYSA-N
Compound name
3-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-hydroxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.0455 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.052776 193.7
[M+Na]+ 430.034718 204.1
[M-H]- 406.038224 203.4
[M+NH4]+ 425.079323 204.7
[M+K]+ 446.008658 198.1
[M+H-H2O]+ 390.042760 185.2
[M+HCOO]- 452.043701 209.4
[M+CH3COO]- 466.059351 226.5
[M+Na-2H]- 428.020166 195.0
[M]+ 407.04495142 199.0
[M]- 407.04604858 199.0
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.