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: 126
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]+	268.145576	162.3
[M+Na]+	290.127518	168.3
[M-H]-	266.131024	164.0
[M+NH4]+	285.172123	175.5
[M+K]+	306.101458	165.0
[M+H-H2O]+	250.135560	152.4
[M+HCOO]-	312.136501	179.0
[M+CH3COO]-	326.152151	198.7
[M+Na-2H]-	288.112966	163.3
[M]+	267.13775142	157.5
[M]-	267.13884858	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe