CID 2795519

4-(4-bromobenzyl)piperazine, n1-boc protected

Structural Information

Molecular Formula
C16H23BrN2O2
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3
InChIKey
JSRUCGIETXRETJ-UHFFFAOYSA-N
Compound name
tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

354.0943 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10158 177.6
[M+Na]+ 377.08352 185.6
[M-H]- 353.08702 183.2
[M+NH4]+ 372.12812 191.9
[M+K]+ 393.05746 174.6
[M+H-H2O]+ 337.09156 175.6
[M+HCOO]- 399.09250 190.4
[M+CH3COO]- 413.10815 207.8
[M+Na-2H]- 375.06897 180.9
[M]+ 354.09375 194.6
[M]- 354.09485 194.6
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

patents stripe