CID 14423345

Chembl72151

Structural Information

Molecular Formula

C₁₆H₁₄FN₃O

SMILES

CN1C2=CC=CC=C2C(=NC(C1=O)N)C3=CC=CC=C3F

InChI

InChI=1S/C16H14FN3O/c1-20-13-9-5-3-7-11(13)14(19-15(18)16(20)21)10-6-2-4-8-12(10)17/h2-9,15H,18H2,1H3

InChIKey

GZSFYCPFMDJOMF-UHFFFAOYSA-N

Compound name

3-amino-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 85
Patents: 283.1121 Da
Monoisotopic Mass: 1.0
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]+	284.11938	163.0
[M+Na]+	306.10132	175.4
[M+NH4]+	301.14592	169.6
[M+K]+	322.07526	169.6
[M-H]-	282.10482	165.8
[M+Na-2H]-	304.08677	169.9
[M]+	283.11155	165.5
[M]-	283.11265	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe