CID 213817

Brn 0752942

Structural Information

Molecular Formula

C₁₃H₁₅ClN₂O₂

SMILES

CCCOC1=NCC(=O)N(C2=C1C=C(C=C2)Cl)C

InChI

InChI=1S/C13H15ClN2O2/c1-3-6-18-13-10-7-9(14)4-5-11(10)16(2)12(17)8-15-13/h4-5,7H,3,6,8H2,1-2H3

InChIKey

SRIAAJDXRCKFCG-UHFFFAOYSA-N

Compound name

7-chloro-1-methyl-5-propoxy-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 266.0822 Da
Monoisotopic Mass: 2.5
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]+	267.08948	153.9
[M+Na]+	289.07142	164.0
[M-H]-	265.07492	157.2
[M+NH4]+	284.11602	169.8
[M+K]+	305.04536	164.0
[M+H-H2O]+	249.07946	146.6
[M+HCOO]-	311.08040	168.8
[M+CH3COO]-	325.09605	198.2
[M+Na-2H]-	287.05687	158.9
[M]+	266.08165	155.9
[M]-	266.08275	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe