CID 31581

5-bromo-n-methylbenzo(b)thiophene-3-ethylamine, hydrochloride

Structural Information

Molecular Formula
C11H12BrNS
SMILES
CNCCC1=CSC2=C1C=C(C=C2)Br
InChI
InChI=1S/C11H12BrNS/c1-13-5-4-8-7-14-11-3-2-9(12)6-10(8)11/h2-3,6-7,13H,4-5H2,1H3
InChIKey
ZVRDSJOIHGNECZ-UHFFFAOYSA-N
Compound name
2-(5-bromo-1-benzothiophen-3-yl)-N-methylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

268.98737 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.99465 144.8
[M+Na]+ 291.97659 158.8
[M-H]- 267.98009 153.0
[M+NH4]+ 287.02119 168.9
[M+K]+ 307.95053 146.1
[M+H-H2O]+ 251.98463 145.5
[M+HCOO]- 313.98557 164.5
[M+CH3COO]- 328.00122 160.9
[M+Na-2H]- 289.96204 151.2
[M]+ 268.98682 167.4
[M]- 268.98792 167.4
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