CID 165996881

4-trifluoromethanesulfonylbutanoic acid

Structural Information

Molecular Formula
C5H7F3O4S
SMILES
C(CC(=O)O)CS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C5H7F3O4S/c6-5(7,8)13(11,12)3-1-2-4(9)10/h1-3H2,(H,9,10)
InChIKey
MJJJDQNBWVLPKB-UHFFFAOYSA-N
Compound name
4-(trifluoromethylsulfonyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.00171 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.00899 137.5
[M+Na]+ 242.99093 145.6
[M-H]- 218.99443 132.8
[M+NH4]+ 238.03553 155.3
[M+K]+ 258.96487 143.6
[M+H-H2O]+ 202.99897 130.8
[M+HCOO]- 264.99991 148.9
[M+CH3COO]- 279.01556 179.8
[M+Na-2H]- 240.97638 140.3
[M]+ 220.00116 136.8
[M]- 220.00226 136.8
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

No patent data available for this compound.