CID 67060

119-17-5

Structural Information

Molecular Formula
C10H10N2O4S
SMILES
CC1=NN(C(=O)C1)C2=CC(=CC=C2)S(=O)(=O)O
InChI
InChI=1S/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,14,15,16)
InChIKey
VEMGKBUHUTYHHA-UHFFFAOYSA-N
Compound name
3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

182
Patents

254.03613 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.04341 155.2
[M+Na]+ 277.02535 166.2
[M+NH4]+ 272.06995 160.9
[M+K]+ 292.99929 162.3
[M-H]- 253.02885 155.0
[M+Na-2H]- 275.01080 159.7
[M]+ 254.03558 156.9
[M]- 254.03668 156.9
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