CID 171658

3-(3,3,3-trifluoropropylsulfanyl)propanoic acid

Structural Information

Molecular Formula
C6H9F3O2S
SMILES
C(CSCCC(F)(F)F)C(=O)O
InChI
InChI=1S/C6H9F3O2S/c7-6(8,9)2-4-12-3-1-5(10)11/h1-4H2,(H,10,11)
InChIKey
KGAUNOUXSXJJRZ-UHFFFAOYSA-N
Compound name
3-(3,3,3-trifluoropropylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

239
Patents

202.02754 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.03482 146.5
[M+Na]+ 225.01676 152.0
[M+NH4]+ 220.06136 151.0
[M+K]+ 240.99070 146.6
[M-H]- 201.02026 140.2
[M+Na-2H]- 223.00221 146.0
[M]+ 202.02699 145.4
[M]- 202.02809 145.4
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