CID 6886351

303092-67-3

Structural Information

Molecular Formula
C16H18BrN3S
SMILES
C1CN(CCN1CC2=CC=CC=C2)/N=C/C3=CC=C(S3)Br
InChI
InChI=1S/C16H18BrN3S/c17-16-7-6-15(21-16)12-18-20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2/b18-12+
InChIKey
XPJACMKDJCDBAU-LDADJPATSA-N
Compound name
(E)-N-(4-benzylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.04047 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.047746 168.9
[M+Na]+ 386.029688 178.9
[M-H]- 362.033194 179.3
[M+NH4]+ 381.074293 185.6
[M+K]+ 402.003628 166.1
[M+H-H2O]+ 346.037730 166.8
[M+HCOO]- 408.038671 184.2
[M+CH3COO]- 422.054321 181.7
[M+Na-2H]- 384.015136 171.3
[M]+ 363.03992142 186.3
[M]- 363.04101858 186.3
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.