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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	436.072856	197.6
[M+Na]+	458.054798	208.0
[M-H]-	434.058304	206.9
[M+NH4]+	453.099403	207.6
[M+K]+	474.028738	202.9
[M+H-H2O]+	418.062840	189.9
[M+HCOO]-	480.063781	209.2
[M+CH3COO]-	494.079431	227.3
[M+Na-2H]-	456.040246	196.1
[M]+	435.06503142	206.4
[M]-	435.06612858	206.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.