CID 67038

Benzenesulfonic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)-3-methyl-

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05908 157.5
[M+Na]+ 291.04102 168.5
[M-H]- 267.04452 161.8
[M+NH4]+ 286.08562 173.5
[M+K]+ 307.01496 164.6
[M+H-H2O]+ 251.04906 151.3
[M+HCOO]- 313.05000 172.9
[M+CH3COO]- 327.06565 190.9
[M+Na-2H]- 289.02647 158.4
[M]+ 268.05125 161.1
[M]- 268.05235 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

literature stripe

Patent stripe

patents stripe