CID 302305

39222-68-9

Structural Information

Molecular Formula

C₂₁H₂₁ClN₂O

SMILES

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

InChI

InChI=1S/C21H21ClN2O/c1-21(2)11-17-19(18(25)12-21)20(13-6-4-3-5-7-13)24-16-10-14(22)8-9-15(16)23-17/h3-10,20,23-24H,11-12H2,1-2H3

InChIKey

HPENASYRRYAWPO-UHFFFAOYSA-N

Compound name

3-chloro-9,9-dimethyl-6-phenyl-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: 352.13425 Da
Monoisotopic Mass: 4.9
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]+	353.141526	185.3
[M+Na]+	375.123468	194.4
[M-H]-	351.126974	189.3
[M+NH4]+	370.168073	198.8
[M+K]+	391.097408	189.2
[M+H-H2O]+	335.131510	176.5
[M+HCOO]-	397.132451	193.0
[M+CH3COO]-	411.148101	193.8
[M+Na-2H]-	373.108916	188.3
[M]+	352.13370142	179.8
[M]-	352.13479858	179.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.