CID 548613

3,5-dimethyl-1h-pyrazole-4-sulfonic acid

Structural Information

Molecular Formula
C5H8N2O3S
SMILES
CC1=C(C(=NN1)C)S(=O)(=O)O
InChI
InChI=1S/C5H8N2O3S/c1-3-5(11(8,9)10)4(2)7-6-3/h1-2H3,(H,6,7)(H,8,9,10)
InChIKey
XWDFGELFGLFBNB-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1H-pyrazole-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

17
Patents

176.02556 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.03284 134.3
[M+Na]+ 199.01478 145.3
[M-H]- 175.01828 134.0
[M+NH4]+ 194.05938 153.3
[M+K]+ 214.98872 142.3
[M+H-H2O]+ 159.02282 129.4
[M+HCOO]- 221.02376 149.5
[M+CH3COO]- 235.03941 170.5
[M+Na-2H]- 197.00023 137.0
[M]+ 176.02501 136.1
[M]- 176.02611 136.1
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