CID 55282743

1-[3-(methylsulfanyl)phenyl]ethan-1-amine hydrochloride

Structural Information

Molecular Formula
C9H13NS
SMILES
CC(C1=CC(=CC=C1)SC)N
InChI
InChI=1S/C9H13NS/c1-7(10)8-4-3-5-9(6-8)11-2/h3-7H,10H2,1-2H3
InChIKey
KVIZMMPDLWLVQE-UHFFFAOYSA-N
Compound name
1-(3-methylsulfanylphenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

167.07687 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.084146 134.3
[M+Na]+ 190.066088 141.8
[M-H]- 166.069594 137.8
[M+NH4]+ 185.110693 155.2
[M+K]+ 206.040028 138.8
[M+H-H2O]+ 150.074130 128.6
[M+HCOO]- 212.075071 152.8
[M+CH3COO]- 226.090721 181.3
[M+Na-2H]- 188.051536 136.6
[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

No literature data available for this compound.

Patent stripe

patents stripe