CID 57489619

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

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

79
Patents

311.1634 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.170676 174.8
[M+Na]+ 334.152618 178.8
[M-H]- 310.156124 180.3
[M+NH4]+ 329.197223 185.2
[M+K]+ 350.126558 174.1
[M+H-H2O]+ 294.160660 163.8
[M+HCOO]- 356.161601 192.2
[M+CH3COO]- 370.177251 205.9
[M+Na-2H]- 332.138066 177.2
[M]+ 311.16285142 169.7
[M]- 311.16394858 169.7
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