CID 204588

Benzo(b)thiophene-3-methylamine, n-benzyl-n-(2-chloroethyl)-, hydrochloride

Structural Information

Molecular Formula
C18H18ClNS
SMILES
C1=CC=C(C=C1)CN(CCCl)CC2=CSC3=CC=CC=C32
InChI
InChI=1S/C18H18ClNS/c19-10-11-20(12-15-6-2-1-3-7-15)13-16-14-21-18-9-5-4-8-17(16)18/h1-9,14H,10-13H2
InChIKey
DVMQRVUFYWXROD-UHFFFAOYSA-N
Compound name
N-(1-benzothiophen-3-ylmethyl)-N-benzyl-2-chloroethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.08484 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09212 172.9
[M+Na]+ 338.07406 182.0
[M-H]- 314.07756 182.0
[M+NH4]+ 333.11866 192.3
[M+K]+ 354.04800 175.3
[M+H-H2O]+ 298.08210 166.1
[M+HCOO]- 360.08304 190.0
[M+CH3COO]- 374.09869 185.3
[M+Na-2H]- 336.05951 175.9
[M]+ 315.08429 180.1
[M]- 315.08539 180.1
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.