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]+ 215.00966 136.0
[M+Na]+ 236.99160 147.1
[M-H]- 212.99510 133.0
[M+NH4]+ 232.03620 154.1
[M+K]+ 252.96554 144.4
[M+H-H2O]+ 196.99964 128.1
[M+HCOO]- 259.00058 148.2
[M+CH3COO]- 273.01623 180.2
[M+Na-2H]- 234.97705 136.6
[M]+ 214.00183 134.9
[M]- 214.00293 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.