CID 57597112

873697-70-2

Structural Information

Molecular Formula

C₁₃H₁₈FN₃O₂

SMILES

COC(=O)N1CCN(CC1)CC2=C(C(=CC=C2)N)F

InChI

InChI=1S/C13H18FN3O2/c1-19-13(18)17-7-5-16(6-8-17)9-10-3-2-4-11(15)12(10)14/h2-4H,5-9,15H2,1H3

InChIKey

QPDHXGBVJICHLM-UHFFFAOYSA-N

Compound name

methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 148
Patents: 267.1383 Da
Monoisotopic Mass: 0.9
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]+	268.14558	162.4
[M+Na]+	290.12752	172.5
[M+NH4]+	285.17212	168.2
[M+K]+	306.10146	167.1
[M-H]-	266.13102	163.3
[M+Na-2H]-	288.11297	166.9
[M]+	267.13775	163.6
[M]-	267.13885	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe