CID 204584

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

Structural Information

Molecular Formula
C15H20ClNS
SMILES
CCCCN(CCCl)CC1=CSC2=CC=CC=C21
InChI
InChI=1S/C15H20ClNS/c1-2-3-9-17(10-8-16)11-13-12-18-15-7-5-4-6-14(13)15/h4-7,12H,2-3,8-11H2,1H3
InChIKey
STLHHFXKCCPKSA-UHFFFAOYSA-N
Compound name
N-(1-benzothiophen-3-ylmethyl)-N-(2-chloroethyl)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.1005 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.10778 165.4
[M+Na]+ 304.08972 174.1
[M-H]- 280.09322 171.3
[M+NH4]+ 299.13432 186.5
[M+K]+ 320.06366 168.6
[M+H-H2O]+ 264.09776 159.6
[M+HCOO]- 326.09870 181.7
[M+CH3COO]- 340.11435 203.3
[M+Na-2H]- 302.07517 167.3
[M]+ 281.09995 173.7
[M]- 281.10105 173.7
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.