CID 49554

5h-dibenzo(a,d)cycloheptene, 10,11-dihydro-5-cyano-5-(1-methyl-3-pyrrolidinyl)methyl-, hydrochloride

Structural Information

Molecular Formula

C₂₂H₂₄N₂

SMILES

CN1CCC(C1)CC2(C3=CC=CC=C3CCC4=CC=CC=C42)C#N

InChI

InChI=1S/C22H24N2/c1-24-13-12-17(15-24)14-22(16-23)20-8-4-2-6-18(20)10-11-19-7-3-5-9-21(19)22/h2-9,17H,10-15H2,1H3

InChIKey

OYTHSZKGWWWLIN-UHFFFAOYSA-N

Compound name

2-[(1-methylpyrrolidin-3-yl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 316.19394 Da
Monoisotopic Mass: 4.2
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]+	317.201216	181.8
[M+Na]+	339.183158	191.3
[M-H]-	315.186664	187.7
[M+NH4]+	334.227763	197.7
[M+K]+	355.157098	182.3
[M+H-H2O]+	299.191200	168.0
[M+HCOO]-	361.192141	194.9
[M+CH3COO]-	375.207791	190.1
[M+Na-2H]-	337.168606	183.1
[M]+	316.19339142	172.1
[M]-	316.19448858	172.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.