CID 3025075

99595-95-6

Structural Information

Molecular Formula
C11H12N2O4S
SMILES
CC1C(=NN(C1=O)C2=CC=CC=C2S(=O)(=O)O)C
InChI
InChI=1S/C11H12N2O4S/c1-7-8(2)12-13(11(7)14)9-5-3-4-6-10(9)18(15,16)17/h3-7H,1-2H3,(H,15,16,17)
InChIKey
BZLJBHZGIIPRGB-UHFFFAOYSA-N
Compound name
2-(3,4-dimethyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0518 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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

No patent data available for this compound.