CID 137951477

2193066-89-4

Structural Information

Molecular Formula
C5H5F3N2O2S
SMILES
CN1C=C(C(=N1)C(F)(F)F)S(=O)O
InChI
InChI=1S/C5H5F3N2O2S/c1-10-2-3(13(11)12)4(9-10)5(6,7)8/h2H,1H3,(H,11,12)
InChIKey
QNCOQLAKOFPRLI-UHFFFAOYSA-N
Compound name
1-methyl-3-(trifluoromethyl)pyrazole-4-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.00238 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.009656 136.0
[M+Na]+ 236.991598 147.1
[M-H]- 212.995104 133.0
[M+NH4]+ 232.036203 154.1
[M+K]+ 252.965538 144.4
[M+H-H2O]+ 196.999640 128.1
[M+HCOO]- 259.000581 148.2
[M+CH3COO]- 273.016231 180.2
[M+Na-2H]- 234.977046 136.6
[M]+ 214.00183142 134.9
[M]- 214.00292858 134.9
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

No patent data available for this compound.