CID 23047084

76128-33-1

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₄S

SMILES

CC1=C(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/h3-6,12H,1-2H3,(H,15,16,17)

InChIKey

BVUMRDLXYLFPAE-UHFFFAOYSA-N

Compound name

4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 268.0518 Da
Monoisotopic Mass: 1.0
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	157.4
[M+Na]+	291.041018	168.9
[M-H]-	267.044524	160.7
[M+NH4]+	286.085623	172.7
[M+K]+	307.014958	163.9
[M+H-H2O]+	251.049060	151.4
[M+HCOO]-	313.050001	172.6
[M+CH3COO]-	327.065651	188.3
[M+Na-2H]-	289.026466	158.7
[M]+	268.05125142	160.5
[M]-	268.05234858	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe