CID 4540

2886-65-9

Structural Information

Molecular Formula

C₁₅H₁₀ClFN₂O

SMILES

C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F

InChI

InChI=1S/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)

InChIKey

UVCOILFBWYKHHB-UHFFFAOYSA-N

Compound name

7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 34
References: 293
Patents: 288.04657 Da
Monoisotopic Mass: 2.7
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]+	289.053846	159.2
[M+Na]+	311.035788	169.7
[M-H]-	287.039294	162.9
[M+NH4]+	306.080393	173.0
[M+K]+	327.009728	166.9
[M+H-H2O]+	271.043830	150.5
[M+HCOO]-	333.044771	172.2
[M+CH3COO]-	347.060421	170.2
[M+Na-2H]-	309.021236	164.4
[M]+	288.04602142	155.7
[M]-	288.04711858	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe