CID 302315

Nsc186226

Structural Information

Molecular Formula

C₂₂H₂₃ClN₂O₂

SMILES

CC1(CC2=C(C(NC3=C(N2)C=CC(=C3)Cl)C4=CC=C(C=C4)OC)C(=O)C1)C

InChI

InChI=1S/C22H23ClN2O2/c1-22(2)11-18-20(19(26)12-22)21(13-4-7-15(27-3)8-5-13)25-17-10-14(23)6-9-16(17)24-18/h4-10,21,24-25H,11-12H2,1-3H3

InChIKey

YBGMYVSWZOKLOY-UHFFFAOYSA-N

Compound name

3-chloro-6-(4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 382.1448 Da
Monoisotopic Mass: 4.8
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]+	383.152076	192.6
[M+Na]+	405.134018	201.8
[M-H]-	381.137524	196.7
[M+NH4]+	400.178623	205.1
[M+K]+	421.107958	197.5
[M+H-H2O]+	365.142060	183.7
[M+HCOO]-	427.143001	199.9
[M+CH3COO]-	441.158651	200.8
[M+Na-2H]-	403.119466	194.5
[M]+	382.14425142	189.1
[M]-	382.14534858	189.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.