CID 101890168

1621595-07-0

Structural Information

Molecular Formula
C5H7F3O2S
SMILES
CC(C(=O)OC)SC(F)(F)F
InChI
InChI=1S/C5H7F3O2S/c1-3(4(9)10-2)11-5(6,7)8/h3H,1-2H3
InChIKey
JGGKRHDACDANOV-UHFFFAOYSA-N
Compound name
methyl 2-(trifluoromethylsulfanyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.01189 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.01917 132.3
[M+Na]+ 211.00111 140.1
[M-H]- 187.00461 129.1
[M+NH4]+ 206.04571 152.5
[M+K]+ 226.97505 139.5
[M+H-H2O]+ 171.00915 125.3
[M+HCOO]- 233.01009 145.0
[M+CH3COO]- 247.02574 180.0
[M+Na-2H]- 208.98656 133.2
[M]+ 188.01134 131.9
[M]- 188.01244 131.9
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.