CID 170019

38254-74-9

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₄S

SMILES

CC1C(=NN(C1=O)C2=CC=C(C=C2)S(=O)(=O)O)C

InChI

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

InChIKey

VFNOFXXKKALBEP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 9
Patents: 268.0518 Da
Monoisotopic Mass: 0.6
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]+	269.059076	157.5
[M+Na]+	291.041018	168.5
[M-H]-	267.044524	161.8
[M+NH4]+	286.085623	173.5
[M+K]+	307.014958	164.6
[M+H-H2O]+	251.049060	151.3
[M+HCOO]-	313.050001	172.9
[M+CH3COO]-	327.065651	190.9
[M+Na-2H]-	289.026466	158.4
[M]+	268.05125142	161.1
[M]-	268.05234858	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe