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]+ 242.009316 142.1
[M+Na]+ 263.991258 152.0
[M-H]- 239.994764 139.9
[M+NH4]+ 259.035863 158.4
[M+K]+ 279.965198 149.0
[M+H-H2O]+ 223.999300 133.8
[M+HCOO]- 286.000241 154.3
[M+CH3COO]- 300.015891 185.5
[M+Na-2H]- 261.976706 144.3
[M]+ 241.00149142 141.7
[M]- 241.00258858 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.