CID 1497106

31816-70-3

Structural Information

Molecular Formula
C18H17N3O5S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C18H17N3O5S/c1-12-16(17(22)21(20(12)2)14-6-4-3-5-7-14)19-27(25,26)15-10-8-13(9-11-15)18(23)24/h3-11,19H,1-2H3,(H,23,24)
InChIKey
CBGBGFKYQBHAAV-UHFFFAOYSA-N
Compound name
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.0889 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09618 188.6
[M+Na]+ 410.07812 198.0
[M-H]- 386.08162 196.1
[M+NH4]+ 405.12272 198.6
[M+K]+ 426.05206 192.7
[M+H-H2O]+ 370.08616 180.3
[M+HCOO]- 432.08710 204.6
[M+CH3COO]- 446.10275 216.5
[M+Na-2H]- 408.06357 188.9
[M]+ 387.08835 193.1
[M]- 387.08945 193.1
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.