CID 377488

Nsc658956

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂O₂

SMILES

CC1CC(=O)NC2=C(N1C(=O)C3CC3)C=CC(=C2)Cl

InChI

InChI=1S/C14H15ClN2O2/c1-8-6-13(18)16-11-7-10(15)4-5-12(11)17(8)14(19)9-2-3-9/h4-5,7-9H,2-3,6H2,1H3,(H,16,18)

InChIKey

SUGROISCIHVAMI-UHFFFAOYSA-N

Compound name

7-chloro-1-(cyclopropanecarbonyl)-2-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.0822 Da
Monoisotopic Mass: 1.7
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]+	279.089476	158.0
[M+Na]+	301.071418	167.3
[M-H]-	277.074924	162.8
[M+NH4]+	296.116023	167.7
[M+K]+	317.045358	165.3
[M+H-H2O]+	261.079460	150.4
[M+HCOO]-	323.080401	169.6
[M+CH3COO]-	337.096051	168.1
[M+Na-2H]-	299.056866	160.1
[M]+	278.08165142	156.9
[M]-	278.08274858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.