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
2
Annotation Hits

0
References

6
Patents

268.0518 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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

patents stripe