CID 55777

11-(3-dimethylaminopropyl)-6,11-dihydrodibenzo(b,e)thiepin-11-carbonitrile hydrogen oxalate

Structural Information

Molecular Formula

C₂₀H₂₂N₂S

SMILES

CN(C)CCCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N

InChI

InChI=1S/C20H22N2S/c1-22(2)13-7-12-20(15-21)17-9-4-3-8-16(17)14-23-19-11-6-5-10-18(19)20/h3-6,8-11H,7,12-14H2,1-2H3

InChIKey

JHIPRLMEPNPIKP-UHFFFAOYSA-N

Compound name

11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 322.15036 Da
Monoisotopic Mass: 3.9
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]+	323.157636	183.8
[M+Na]+	345.139578	192.4
[M-H]-	321.143084	190.0
[M+NH4]+	340.184183	200.2
[M+K]+	361.113518	188.0
[M+H-H2O]+	305.147620	172.1
[M+HCOO]-	367.148561	195.8
[M+CH3COO]-	381.164211	192.5
[M+Na-2H]-	343.125026	186.8
[M]+	322.14981142	179.4
[M]-	322.15090858	179.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe