CID 65833

Milnacipran

Structural Information

Molecular Formula

C₁₅H₂₂N₂O

SMILES

CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C2=CC=CC=C2

InChI

InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1

InChIKey

GJJFMKBJSRMPLA-HIFRSBDPSA-N

Compound name

(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 748
References: 22434
Patents: 246.17322 Da
Monoisotopic Mass: 1.4
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]+	247.18050	155.9
[M+Na]+	269.16244	162.9
[M-H]-	245.16594	164.1
[M+NH4]+	264.20704	170.4
[M+K]+	285.13638	160.8
[M+H-H2O]+	229.17048	149.5
[M+HCOO]-	291.17142	180.1
[M+CH3COO]-	305.18707	204.8
[M+Na-2H]-	267.14789	159.8
[M]+	246.17267	158.9
[M]-	246.17377	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe