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]+ 226.014416 138.8
[M+Na]+ 247.996358 148.8
[M-H]- 223.999864 136.7
[M+NH4]+ 243.040963 155.8
[M+K]+ 263.970298 145.3
[M+H-H2O]+ 208.004400 130.7
[M+HCOO]- 270.005341 150.7
[M+CH3COO]- 284.020991 183.4
[M+Na-2H]- 245.981806 140.8
[M]+ 225.00659142 137.0
[M]- 225.00768858 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.