CID 45359

2-methylphenylthioethyl-beta-chloroethylamine hydrochloride

Structural Information

Molecular Formula
C11H16ClNS
SMILES
CC1=CC=CC=C1SCCNCCCl
InChI
InChI=1S/C11H16ClNS/c1-10-4-2-3-5-11(10)14-9-8-13-7-6-12/h2-5,13H,6-9H2,1H3
InChIKey
NZMQOSSAKREQNI-UHFFFAOYSA-N
Compound name
N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.0692 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.07648 148.4
[M+Na]+ 252.05842 155.9
[M-H]- 228.06192 151.8
[M+NH4]+ 247.10302 167.9
[M+K]+ 268.03236 150.5
[M+H-H2O]+ 212.06646 143.1
[M+HCOO]- 274.06740 163.4
[M+CH3COO]- 288.08305 190.9
[M+Na-2H]- 250.04387 151.4
[M]+ 229.06865 152.6
[M]- 229.06975 152.6
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

No patent data available for this compound.