CID 42951112

1-{[5-(4-bromophenyl)thiophen-2-yl]methyl}piperazine

Structural Information

Molecular Formula
C15H17BrN2S
SMILES
C1CN(CCN1)CC2=CC=C(S2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C15H17BrN2S/c16-13-3-1-12(2-4-13)15-6-5-14(19-15)11-18-9-7-17-8-10-18/h1-6,17H,7-11H2
InChIKey
XKPVNORDQKPEBW-UHFFFAOYSA-N
Compound name
1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.02957 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.036846 163.1
[M+Na]+ 359.018788 173.3
[M-H]- 335.022294 171.2
[M+NH4]+ 354.063393 180.0
[M+K]+ 374.992728 159.9
[M+H-H2O]+ 319.026830 162.4
[M+HCOO]- 381.027771 174.9
[M+CH3COO]- 395.043421 175.5
[M+Na-2H]- 357.004236 164.6
[M]+ 336.02902142 178.3
[M]- 336.03011858 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.