CID 3102534

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

Structural Information

Molecular Formula
C6H10N2O3S
SMILES
CC1=C(C(=NN1C)C)S(=O)(=O)O
InChI
InChI=1S/C6H10N2O3S/c1-4-6(12(9,10)11)5(2)8(3)7-4/h1-3H3,(H,9,10,11)
InChIKey
PPZFWLBZGQWMEP-UHFFFAOYSA-N
Compound name
1,3,5-trimethylpyrazole-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

190.04121 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.04849 137.4
[M+Na]+ 213.03043 149.2
[M-H]- 189.03393 138.7
[M+NH4]+ 208.07503 156.9
[M+K]+ 229.00437 146.9
[M+H-H2O]+ 173.03847 132.4
[M+HCOO]- 235.03941 153.7
[M+CH3COO]- 249.05506 177.3
[M+Na-2H]- 211.01588 139.5
[M]+ 190.04066 141.8
[M]- 190.04176 141.8
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