CID 44194

62903-63-3

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂O₂

SMILES

CCOC1=NCC(=O)N(C2=C1C=CC(=C2)Cl)C

InChI

InChI=1S/C12H13ClN2O2/c1-3-17-12-9-5-4-8(13)6-10(9)15(2)11(16)7-14-12/h4-6H,3,7H2,1-2H3

InChIKey

IWIXUGIGEIUOCQ-UHFFFAOYSA-N

Compound name

8-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 252.06656 Da
Monoisotopic Mass: 2.0
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]+	253.073836	149.4
[M+Na]+	275.055778	159.9
[M-H]-	251.059284	152.8
[M+NH4]+	270.100383	165.8
[M+K]+	291.029718	160.1
[M+H-H2O]+	235.063820	142.3
[M+HCOO]-	297.064761	164.7
[M+CH3COO]-	311.080411	195.4
[M+Na-2H]-	273.041226	154.9
[M]+	252.06601142	151.0
[M]-	252.06710858	151.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.