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]+ 282.107776 165.4
[M+Na]+ 304.089718 174.1
[M-H]- 280.093224 171.3
[M+NH4]+ 299.134323 186.5
[M+K]+ 320.063658 168.6
[M+H-H2O]+ 264.097760 159.6
[M+HCOO]- 326.098701 181.7
[M+CH3COO]- 340.114351 203.3
[M+Na-2H]- 302.075166 167.3
[M]+ 281.09995142 173.7
[M]- 281.10104858 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.