CID 16795

2285-16-7

Structural Information

Molecular Formula

C₁₆H₁₁F₃N₂O

SMILES

C1C(=O)NC2=C(C=C(C=C2)C(F)(F)F)C(=N1)C3=CC=CC=C3

InChI

InChI=1S/C16H11F3N2O/c17-16(18,19)11-6-7-13-12(8-11)15(20-9-14(22)21-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)

InChIKey

UUBMOUNXQFMBQF-UHFFFAOYSA-N

Compound name

5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 70
Patents: 304.08234 Da
Monoisotopic Mass: 3.2
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]+	305.08962	161.9
[M+Na]+	327.07156	170.4
[M-H]-	303.07506	163.4
[M+NH4]+	322.11616	173.9
[M+K]+	343.04550	168.3
[M+H-H2O]+	287.07960	151.9
[M+HCOO]-	349.08054	175.4
[M+CH3COO]-	363.09619	171.6
[M+Na-2H]-	325.05701	167.4
[M]+	304.08179	153.8
[M]-	304.08289	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe