CID 57489619

947673-12-3

Structural Information

Molecular Formula

C₁₈H₂₁N₃O₂

SMILES

C1CN(CCN1C2=CC=C(C=C2)N)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C18H21N3O2/c19-16-6-8-17(9-7-16)20-10-12-21(13-11-20)18(22)23-14-15-4-2-1-3-5-15/h1-9H,10-14,19H2

InChIKey

CIJPFUUGSKEJLH-UHFFFAOYSA-N

Compound name

benzyl 4-(4-aminophenyl)piperazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 311.1634 Da
Monoisotopic Mass: 2.5
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]+	312.17068	175.4
[M+Na]+	334.15262	188.2
[M+NH4]+	329.19722	182.5
[M+K]+	350.12656	181.0
[M-H]-	310.15612	180.7
[M+Na-2H]-	332.13807	184.0
[M]+	311.16285	178.6
[M]-	311.16395	178.6

Literature stripe

literature stripe

Patent stripe

patents stripe