CID 18620450

29271-43-0

Structural Information

Molecular Formula
C4H7F3OS
SMILES
C(CO)CSC(F)(F)F
InChI
InChI=1S/C4H7F3OS/c5-4(6,7)9-3-1-2-8/h8H,1-3H2
InChIKey
NBIMKNKDPOKPIK-UHFFFAOYSA-N
Compound name
3-(trifluoromethylsulfanyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

160.01697 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.02425 126.0
[M+Na]+ 183.00619 134.0
[M-H]- 159.00969 121.3
[M+NH4]+ 178.05079 146.7
[M+K]+ 198.98013 131.9
[M+H-H2O]+ 143.01423 119.4
[M+HCOO]- 205.01517 139.0
[M+CH3COO]- 219.03082 172.3
[M+Na-2H]- 180.99164 128.9
[M]+ 160.01642 123.9
[M]- 160.01752 123.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe