CID 20574023

2-(2,2,2-trifluoroethanesulfinyl)acetic acid

Structural Information

Molecular Formula
C4H5F3O3S
SMILES
C(C(=O)O)S(=O)CC(F)(F)F
InChI
InChI=1S/C4H5F3O3S/c5-4(6,7)2-11(10)1-3(8)9/h1-2H2,(H,8,9)
InChIKey
FIAZTSFGZORROG-UHFFFAOYSA-N
Compound name
2-(2,2,2-trifluoroethylsulfinyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

189.99115 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.99843 130.4
[M+Na]+ 212.98037 138.2
[M-H]- 188.98387 125.7
[M+NH4]+ 208.02497 149.4
[M+K]+ 228.95431 136.6
[M+H-H2O]+ 172.98841 123.6
[M+HCOO]- 234.98935 142.2
[M+CH3COO]- 249.00500 176.1
[M+Na-2H]- 210.96582 131.4
[M]+ 189.99060 128.5
[M]- 189.99170 128.5
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