CID 136768372

Dtxsid701340480

Structural Information

Molecular Formula
C17H14ClN5O5S
SMILES
CC1=C(C(=O)N(N1)C2=CC(=CC=C2)Cl)N=NC3=C(C=C(C=C3)S(=O)(=O)N)C(=O)O
InChI
InChI=1S/C17H14ClN5O5S/c1-9-15(16(24)23(22-9)11-4-2-3-10(18)7-11)21-20-14-6-5-12(29(19,27)28)8-13(14)17(25)26/h2-8,22H,1H3,(H,25,26)(H2,19,27,28)
InChIKey
FRLYKNLBWOWHFP-UHFFFAOYSA-N
Compound name
2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.0404 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.04768 198.6
[M+Na]+ 458.02962 208.5
[M-H]- 434.03312 207.4
[M+NH4]+ 453.07422 207.5
[M+K]+ 474.00356 202.2
[M+H-H2O]+ 418.03766 190.4
[M+HCOO]- 480.03860 213.2
[M+CH3COO]- 494.05425 229.6
[M+Na-2H]- 456.01507 199.6
[M]+ 435.03985 203.9
[M]- 435.04095 203.9
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.