CID 204551

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

Structural Information

Molecular Formula
C14H17BrClNS
SMILES
CC(C)N(CCCl)CC1=CSC2=C1C=C(C=C2)Br
InChI
InChI=1S/C14H17BrClNS/c1-10(2)17(6-5-16)8-11-9-18-14-4-3-12(15)7-13(11)14/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKey
XRMSZJSMVKDRNE-UHFFFAOYSA-N
Compound name
N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-(2-chloroethyl)propan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.99536 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.00264 166.4
[M+Na]+ 367.98458 179.7
[M-H]- 343.98808 175.4
[M+NH4]+ 363.02918 188.9
[M+K]+ 383.95852 166.2
[M+H-H2O]+ 327.99262 167.1
[M+HCOO]- 389.99356 180.1
[M+CH3COO]- 404.00921 210.7
[M+Na-2H]- 365.97003 169.0
[M]+ 344.99481 192.3
[M]- 344.99591 192.3
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

No patent data available for this compound.