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]+ 376.036516 174.9
[M+Na]+ 398.018458 186.3
[M-H]- 374.021964 185.2
[M+NH4]+ 393.063063 194.2
[M+K]+ 413.992398 173.3
[M+H-H2O]+ 358.026500 174.2
[M+HCOO]- 420.027441 193.0
[M+CH3COO]- 434.043091 188.5
[M+Na-2H]- 396.003906 179.0
[M]+ 375.02869142 198.1
[M]- 375.02978858 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.