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

37
Patents

205.98607 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.993346 133.0
[M+Na]+ 228.975288 141.4
[M-H]- 204.978794 128.4
[M+NH4]+ 224.019893 151.3
[M+K]+ 244.949228 139.7
[M+H-H2O]+ 188.983330 126.5
[M+HCOO]- 250.984271 144.7
[M+CH3COO]- 264.999921 176.8
[M+Na-2H]- 226.960736 136.2
[M]+ 205.98552142 131.8
[M]- 205.98661858 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