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]+ 337.03685 163.1
[M+Na]+ 359.01879 173.3
[M-H]- 335.02229 171.2
[M+NH4]+ 354.06339 180.0
[M+K]+ 374.99273 159.9
[M+H-H2O]+ 319.02683 162.4
[M+HCOO]- 381.02777 174.9
[M+CH3COO]- 395.04342 175.5
[M+Na-2H]- 357.00424 164.6
[M]+ 336.02902 178.3
[M]- 336.03012 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.