CID 16740704

886767-61-9

Structural Information

Molecular Formula

C₁₅H₂₁BrN₂O₂

SMILES

CC(C)(C)OC(=O)N1CCNC(C1)C2=CC(=CC=C2)Br

InChI

InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-8-7-17-13(10-18)11-5-4-6-12(16)9-11/h4-6,9,13,17H,7-8,10H2,1-3H3

InChIKey

GBSJUGQKOBCQRZ-UHFFFAOYSA-N

Compound name

tert-butyl 3-(3-bromophenyl)piperazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 340.07864 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	341.085916	174.0
[M+Na]+	363.067858	181.9
[M-H]-	339.071364	178.4
[M+NH4]+	358.112463	188.1
[M+K]+	379.041798	170.2
[M+H-H2O]+	323.075900	172.4
[M+HCOO]-	385.076841	185.6
[M+CH3COO]-	399.092491	202.7
[M+Na-2H]-	361.053306	177.3
[M]+	340.07809142	188.8
[M]-	340.07918858	188.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe