CID 204557

Benzo(b)thiophene-3-methylamine, n-benzyl-5-bromo-n-(2-chloroethyl)-, hydrochloride

Structural Information

Molecular Formula
C18H17BrClNS
SMILES
C1=CC=C(C=C1)CN(CCCl)CC2=CSC3=C2C=C(C=C3)Br
InChI
InChI=1S/C18H17BrClNS/c19-16-6-7-18-17(10-16)15(13-22-18)12-21(9-8-20)11-14-4-2-1-3-5-14/h1-7,10,13H,8-9,11-12H2
InChIKey
IWQFXDRUMQRWHI-UHFFFAOYSA-N
Compound name
N-benzyl-N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloroethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.99536 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.00264 178.2
[M+Na]+ 415.98458 191.4
[M-H]- 391.98808 189.9
[M+NH4]+ 411.02918 198.6
[M+K]+ 431.95852 177.0
[M+H-H2O]+ 375.99262 178.2
[M+HCOO]- 437.99356 193.2
[M+CH3COO]- 452.00921 192.4
[M+Na-2H]- 413.97003 182.2
[M]+ 392.99481 203.9
[M]- 392.99591 203.9
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.