CID 6436130

Nelezaprine

Structural Information

Molecular Formula

C₁₈H₂₁ClN₂

SMILES

CN(C)CC/C=C\1/C2=CC=CN2CCC3=C1C=C(C=C3)Cl

InChI

InChI=1S/C18H21ClN2/c1-20(2)10-3-5-16-17-13-15(19)8-7-14(17)9-12-21-11-4-6-18(16)21/h4-8,11,13H,3,9-10,12H2,1-2H3/b16-5+

InChIKey

HOVKCSFHZRYZBX-FZSIALSZSA-N

Compound name

(3E)-3-(9-chloro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 267
Patents: 300.1393 Da
Monoisotopic Mass: 3.5
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]+	301.146576	171.4
[M+Na]+	323.128518	179.6
[M-H]-	299.132024	177.5
[M+NH4]+	318.173123	189.9
[M+K]+	339.102458	176.7
[M+H-H2O]+	283.136560	164.6
[M+HCOO]-	345.137501	187.5
[M+CH3COO]-	359.153151	182.6
[M+Na-2H]-	321.113966	174.0
[M]+	300.13875142	171.6
[M]-	300.13984858	171.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe