CID 31198

2-(benzylsulfanyl)ethan-1-amine

Structural Information

Molecular Formula
C9H13NS
SMILES
C1=CC=C(C=C1)CSCCN
InChI
InChI=1S/C9H13NS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8,10H2
InChIKey
PNCWHIAZZSDHPU-UHFFFAOYSA-N
Compound name
2-benzylsulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1770
Patents

167.07687 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.084146 133.9
[M+Na]+ 190.066088 140.8
[M-H]- 166.069594 136.9
[M+NH4]+ 185.110693 154.5
[M+K]+ 206.040028 137.3
[M+H-H2O]+ 150.074130 127.9
[M+HCOO]- 212.075071 153.5
[M+CH3COO]- 226.090721 179.4
[M+Na-2H]- 188.051536 138.1
[M]+ 167.07632142 134.2
[M]- 167.07741858 134.2
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