CID 23423129

2408-16-4

Structural Information

Molecular Formula
C3H3F3O3S
SMILES
C(C(=O)O)S(=O)C(F)(F)F
InChI
InChI=1S/C3H3F3O3S/c4-3(5,6)10(9)1-2(7)8/h1H2,(H,7,8)
InChIKey
OHDAVEJIUHVHDD-UHFFFAOYSA-N
Compound name
2-(trifluoromethylsulfinyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

175.9755 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.98278 125.8
[M+Na]+ 198.96472 134.0
[M-H]- 174.96822 121.3
[M+NH4]+ 194.00932 145.4
[M+K]+ 214.93866 132.7
[M+H-H2O]+ 158.97276 119.2
[M+HCOO]- 220.97370 137.9
[M+CH3COO]- 234.98935 173.1
[M+Na-2H]- 196.95017 127.3
[M]+ 175.97495 123.5
[M]- 175.97605 123.5
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

patents stripe