CID 138039571

2241131-15-5

Structural Information

Molecular Formula
C7H6F3NO3S
SMILES
COC1=NC(=C(C=C1)S(=O)O)C(F)(F)F
InChI
InChI=1S/C7H6F3NO3S/c1-14-5-3-2-4(15(12)13)6(11-5)7(8,9)10/h2-3H,1H3,(H,12,13)
InChIKey
WJJOKRVHKCQULM-UHFFFAOYSA-N
Compound name
6-methoxy-2-(trifluoromethyl)pyridine-3-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.00204 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.00932 142.1
[M+Na]+ 263.99126 152.0
[M-H]- 239.99476 139.9
[M+NH4]+ 259.03586 158.4
[M+K]+ 279.96520 149.0
[M+H-H2O]+ 223.99930 133.8
[M+HCOO]- 286.00024 154.3
[M+CH3COO]- 300.01589 185.5
[M+Na-2H]- 261.97671 144.3
[M]+ 241.00149 141.7
[M]- 241.00259 141.7
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.