CID 67510990

1-{3-[(trifluoromethyl)sulfanyl]phenyl}ethan-1-amine hydrochloride

Structural Information

Molecular Formula
C9H10F3NS
SMILES
CC(C1=CC(=CC=C1)SC(F)(F)F)N
InChI
InChI=1S/C9H10F3NS/c1-6(13)7-3-2-4-8(5-7)14-9(10,11)12/h2-6H,13H2,1H3
InChIKey
DTWKAEAIXLKPOH-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethylsulfanyl)phenyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

221.0486 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05588 147.5
[M+Na]+ 244.03782 155.4
[M+NH4]+ 239.08242 153.9
[M+K]+ 260.01176 148.8
[M-H]- 220.04132 145.5
[M+Na-2H]- 242.02327 151.2
[M]+ 221.04805 148.2
[M]- 221.04915 148.2
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