CID 20574043

2-(2,2,2-trifluoroethanesulfonyl)acetic acid

Structural Information

Molecular Formula
C4H5F3O4S
SMILES
C(C(=O)O)S(=O)(=O)CC(F)(F)F
InChI
InChI=1S/C4H5F3O4S/c5-4(6,7)2-12(10,11)1-3(8)9/h1-2H2,(H,8,9)
InChIKey
FIULQBJUTSDMEI-UHFFFAOYSA-N
Compound name
2-(2,2,2-trifluoroethylsulfonyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

205.98607 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.99335 133.0
[M+Na]+ 228.97529 141.4
[M-H]- 204.97879 128.4
[M+NH4]+ 224.01989 151.3
[M+K]+ 244.94923 139.7
[M+H-H2O]+ 188.98333 126.5
[M+HCOO]- 250.98427 144.7
[M+CH3COO]- 264.99992 176.8
[M+Na-2H]- 226.96074 136.2
[M]+ 205.98552 131.8
[M]- 205.98662 131.8
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