CID 21504222

2014-76-8

Structural Information

Molecular Formula
C9H13NS
SMILES
CC(CN)SC1=CC=CC=C1
InChI
InChI=1S/C9H13NS/c1-8(7-10)11-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
InChIKey
GEWLMDUFZJLYOD-UHFFFAOYSA-N
Compound name
2-phenylsulfanylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

167.07687 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.084146 134.7
[M+Na]+ 190.066088 141.3
[M-H]- 166.069594 137.8
[M+NH4]+ 185.110693 155.2
[M+K]+ 206.040028 138.3
[M+H-H2O]+ 150.074130 128.8
[M+HCOO]- 212.075071 153.2
[M+CH3COO]- 226.090721 180.2
[M+Na-2H]- 188.051536 137.7
[M]+ 167.07632142 134.4
[M]- 167.07741858 134.4
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