CID 30156

20430-79-9

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂O₂

SMILES

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

InChI

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

InChIKey

CDRROLMXMLSRJV-UHFFFAOYSA-N

Compound name

7-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]+	253.07384	149.4
[M+Na]+	275.05578	159.9
[M-H]-	251.05928	152.8
[M+NH4]+	270.10038	165.8
[M+K]+	291.02972	160.1
[M+H-H2O]+	235.06382	142.3
[M+HCOO]-	297.06476	164.7
[M+CH3COO]-	311.08041	195.4
[M+Na-2H]-	273.04123	154.9
[M]+	252.06601	151.0
[M]-	252.06711	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe