CID 2369302

2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazol-4-yl)(methyl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C19H18ClN3O5S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)S(=O)(=O)C3=CC(=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C19H18ClN3O5S/c1-12-17(18(24)23(21(12)2)13-7-5-4-6-8-13)22(3)29(27,28)14-9-10-16(20)15(11-14)19(25)26/h4-11H,1-3H3,(H,25,26)
InChIKey
FNXYDLYJXIJGGD-UHFFFAOYSA-N
Compound name
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.06558 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.07286 197.6
[M+Na]+ 458.05480 208.0
[M-H]- 434.05830 206.9
[M+NH4]+ 453.09940 207.6
[M+K]+ 474.02874 202.9
[M+H-H2O]+ 418.06284 189.9
[M+HCOO]- 480.06378 209.2
[M+CH3COO]- 494.07943 227.3
[M+Na-2H]- 456.04025 196.1
[M]+ 435.06503 206.4
[M]- 435.06613 206.4
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

No patent data available for this compound.