CID 67038

118-07-0

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₄S

SMILES

CC1=NN(C(=O)C1)C2=C(C=C(C=C2)S(=O)(=O)O)C

InChI

InChI=1S/C11H12N2O4S/c1-7-5-9(18(15,16)17)3-4-10(7)13-11(14)6-8(2)12-13/h3-5H,6H2,1-2H3,(H,15,16,17)

InChIKey

AJPUJTAMBSRTEG-UHFFFAOYSA-N

Compound name

3-methyl-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 16
Patents: 268.0518 Da
Monoisotopic Mass: 0.4
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]+	269.05908	159.9
[M+Na]+	291.04102	171.1
[M+NH4]+	286.08562	165.5
[M+K]+	307.01496	167.1
[M-H]-	267.04452	159.7
[M+Na-2H]-	289.02647	163.9
[M]+	268.05125	161.7
[M]-	268.05235	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe