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 141.8
[M+Na]+ 244.03782 149.7
[M-H]- 220.04132 141.2
[M+NH4]+ 239.08242 160.3
[M+K]+ 260.01176 145.8
[M+H-H2O]+ 204.04586 133.5
[M+HCOO]- 266.04680 155.6
[M+CH3COO]- 280.06245 189.2
[M+Na-2H]- 242.02327 143.1
[M]+ 221.04805 137.8
[M]- 221.04915 137.8
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

patents stripe