CID 23793

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

Structural Information

Molecular Formula
C13H15BrClNS
SMILES
CCN(CCCl)CC1=CSC2=C1C=C(C=C2)Br
InChI
InChI=1S/C13H15BrClNS/c1-2-16(6-5-15)8-10-9-17-13-4-3-11(14)7-12(10)13/h3-4,7,9H,2,5-6,8H2,1H3
InChIKey
SZLHBBCRNVPTRZ-UHFFFAOYSA-N
Compound name
N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

330.9797 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.98698 161.2
[M+Na]+ 353.96892 175.3
[M-H]- 329.97242 170.3
[M+NH4]+ 349.01352 184.4
[M+K]+ 369.94286 161.6
[M+H-H2O]+ 313.97696 162.0
[M+HCOO]- 375.97790 176.2
[M+CH3COO]- 389.99355 207.2
[M+Na-2H]- 351.95437 165.4
[M]+ 330.97915 187.3
[M]- 330.98025 187.3
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

patents stripe