CID 124254088

2-[(4-benzylpiperazin-1-yl)methyl]-5-bromoaniline

Structural Information

Molecular Formula
C18H22BrN3
SMILES
C1CN(CCN1CC2=CC=CC=C2)CC3=C(C=C(C=C3)Br)N
InChI
InChI=1S/C18H22BrN3/c19-17-7-6-16(18(20)12-17)14-22-10-8-21(9-11-22)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14,20H2
InChIKey
BFMAXTRHGDZETQ-UHFFFAOYSA-N
Compound name
2-[(4-benzylpiperazin-1-yl)methyl]-5-bromoaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.0997 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.10698 179.4
[M+Na]+ 382.08892 187.0
[M-H]- 358.09242 187.1
[M+NH4]+ 377.13352 192.4
[M+K]+ 398.06286 173.4
[M+H-H2O]+ 342.09696 175.6
[M+HCOO]- 404.09790 194.9
[M+CH3COO]- 418.11355 189.9
[M+Na-2H]- 380.07437 182.9
[M]+ 359.09915 192.4
[M]- 359.10025 192.4
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.