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]+ 364.04775 168.9
[M+Na]+ 386.02969 178.9
[M-H]- 362.03319 179.3
[M+NH4]+ 381.07429 185.6
[M+K]+ 402.00363 166.1
[M+H-H2O]+ 346.03773 166.8
[M+HCOO]- 408.03867 184.2
[M+CH3COO]- 422.05432 181.7
[M+Na-2H]- 384.01514 171.3
[M]+ 363.03992 186.3
[M]- 363.04102 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.