CID 21382

Clomacran

Structural Information

Molecular Formula

C₁₈H₂₁ClN₂

SMILES

CN(C)CCCC1C2=CC=CC=C2NC3=C1C=C(C=C3)Cl

InChI

InChI=1S/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3

InChIKey

JFRLWWDJCFYFSU-UHFFFAOYSA-N

Compound name

3-(2-chloro-9,10-dihydroacridin-9-yl)-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 1089
Patents: 300.1393 Da
Monoisotopic Mass: 4.6
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	170.6
[M+Na]+	323.128518	178.2
[M-H]-	299.132024	173.7
[M+NH4]+	318.173123	187.3
[M+K]+	339.102458	171.4
[M+H-H2O]+	283.136560	162.9
[M+HCOO]-	345.137501	184.3
[M+CH3COO]-	359.153151	180.9
[M+Na-2H]-	321.113966	175.8
[M]+	300.13875142	172.1
[M]-	300.13984858	172.1

Literature stripe

literature stripe

Patent stripe

patents stripe