CID 43090477

1-(4-bromo-2,5-dimethoxybenzyl)piperazine

Structural Information

Molecular Formula
C13H19BrN2O2
SMILES
COC1=CC(=C(C=C1CN2CCNCC2)OC)Br
InChI
InChI=1S/C13H19BrN2O2/c1-17-12-8-11(14)13(18-2)7-10(12)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3
InChIKey
OHXVYXBOJDDYJS-UHFFFAOYSA-N
Compound name
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

59
Patents

314.063 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07028 164.7
[M+Na]+ 337.05222 173.7
[M-H]- 313.05572 169.3
[M+NH4]+ 332.09682 179.9
[M+K]+ 353.02616 162.1
[M+H-H2O]+ 297.06026 162.7
[M+HCOO]- 359.06120 179.2
[M+CH3COO]- 373.07685 199.6
[M+Na-2H]- 335.03767 168.8
[M]+ 314.06245 181.2
[M]- 314.06355 181.2
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

patents stripe