CID 155987

5-(2-chloroacetyl)-4-methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepin-2-one

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂O₂

SMILES

CC1CC(=O)NC2=CC=CC=C2N1C(=O)CCl

InChI

InChI=1S/C12H13ClN2O2/c1-8-6-11(16)14-9-4-2-3-5-10(9)15(8)12(17)7-13/h2-5,8H,6-7H2,1H3,(H,14,16)

InChIKey

YCPNAYAAEMIXMZ-UHFFFAOYSA-N

Compound name

5-(2-chloroacetyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 252.06656 Da
Monoisotopic Mass: 1.2
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	149.8
[M+Na]+	275.055778	158.1
[M-H]-	251.059284	151.4
[M+NH4]+	270.100383	165.1
[M+K]+	291.029718	157.6
[M+H-H2O]+	235.063820	143.0
[M+HCOO]-	297.064761	161.6
[M+CH3COO]-	311.080411	192.3
[M+Na-2H]-	273.041226	153.6
[M]+	252.06601142	146.8
[M]-	252.06710858	146.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.