CID 39762

50691-96-8

Structural Information

Molecular Formula

C₁₈H₁₇ClN₂O

SMILES

CC(C)[C@H]1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3

InChI

InChI=1S/C18H17ClN2O/c1-11(2)16-18(22)20-15-9-8-13(19)10-14(15)17(21-16)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,20,22)/t16-/m0/s1

InChIKey

GIUZMTLJQCHDOJ-INIZCTEOSA-N

Compound name

(3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 312.10294 Da
Monoisotopic Mass: 4.3
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]+	313.110216	170.2
[M+Na]+	335.092158	179.2
[M-H]-	311.095664	174.9
[M+NH4]+	330.136763	183.1
[M+K]+	351.066098	176.7
[M+H-H2O]+	295.100200	162.1
[M+HCOO]-	357.101141	182.3
[M+CH3COO]-	371.116791	180.4
[M+Na-2H]-	333.077606	173.3
[M]+	312.10239142	168.1
[M]-	312.10348858	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe