CID 204561

Ethanol, 2-(benzyl((5-bromobenzo(b)thien-3-yl)methyl)amino)-, hydrochloride

Structural Information

Molecular Formula
C18H18BrNOS
SMILES
C1=CC=C(C=C1)CN(CCO)CC2=CSC3=C2C=C(C=C3)Br
InChI
InChI=1S/C18H18BrNOS/c19-16-6-7-18-17(10-16)15(13-22-18)12-20(8-9-21)11-14-4-2-1-3-5-14/h1-7,10,13,21H,8-9,11-12H2
InChIKey
XRHMIUKXXABBLJ-UHFFFAOYSA-N
Compound name
2-[benzyl-[(5-bromo-1-benzothiophen-3-yl)methyl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.02924 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.03652 174.9
[M+Na]+ 398.01846 186.3
[M-H]- 374.02196 185.2
[M+NH4]+ 393.06306 194.2
[M+K]+ 413.99240 173.3
[M+H-H2O]+ 358.02650 174.2
[M+HCOO]- 420.02744 193.0
[M+CH3COO]- 434.04309 188.5
[M+Na-2H]- 396.00391 179.0
[M]+ 375.02869 198.1
[M]- 375.02979 198.1
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.