CID 67510990

1373865-55-4

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

13
Patents

221.0486 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.055876 141.8
[M+Na]+ 244.037818 149.7
[M-H]- 220.041324 141.2
[M+NH4]+ 239.082423 160.3
[M+K]+ 260.011758 145.8
[M+H-H2O]+ 204.045860 133.5
[M+HCOO]- 266.046801 155.6
[M+CH3COO]- 280.062451 189.2
[M+Na-2H]- 242.023266 143.1
[M]+ 221.04805142 137.8
[M]- 221.04914858 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