CID 29380

Brn 0686736

Structural Information

Molecular Formula

C₁₉H₂₁ClN₂

SMILES

CC1CN2CCN(C3=C(C2C4=CC=CC=C14)C=C(C=C3)Cl)C

InChI

InChI=1S/C19H21ClN2/c1-13-12-22-10-9-21(2)18-8-7-14(20)11-17(18)19(22)16-6-4-3-5-15(13)16/h3-8,11,13,19H,9-10,12H2,1-2H3

InChIKey

KXMDXMHGFNNKDP-UHFFFAOYSA-N

Compound name

2-chloro-5,10-dimethyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 312.1393 Da
Monoisotopic Mass: 4.3
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]+	313.146576	172.7
[M+Na]+	335.128518	182.4
[M-H]-	311.132024	176.8
[M+NH4]+	330.173123	188.6
[M+K]+	351.102458	178.4
[M+H-H2O]+	295.136560	164.7
[M+HCOO]-	357.137501	181.9
[M+CH3COO]-	371.153151	182.7
[M+Na-2H]-	333.113966	177.2
[M]+	312.13875142	170.0
[M]-	312.13984858	170.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.