CID 137963771

2229262-84-2

Structural Information

Molecular Formula
C7H6F3NO2S
SMILES
CC1=CC(=CN=C1S(=O)O)C(F)(F)F
InChI
InChI=1S/C7H6F3NO2S/c1-4-2-5(7(8,9)10)3-11-6(4)14(12)13/h2-3H,1H3,(H,12,13)
InChIKey
DTSZCBVLIRTIBL-UHFFFAOYSA-N
Compound name
3-methyl-5-(trifluoromethyl)pyridine-2-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.00714 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.01442 138.8
[M+Na]+ 247.99636 148.8
[M-H]- 223.99986 136.7
[M+NH4]+ 243.04096 155.8
[M+K]+ 263.97030 145.3
[M+H-H2O]+ 208.00440 130.7
[M+HCOO]- 270.00534 150.7
[M+CH3COO]- 284.02099 183.4
[M+Na-2H]- 245.98181 140.8
[M]+ 225.00659 137.0
[M]- 225.00769 137.0
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.