CID 3369

Fludiazepam

Structural Information

Molecular Formula

C₁₆H₁₂ClFN₂O

SMILES

CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F

InChI

InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3

InChIKey

ROYOYTLGDLIGBX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 22
References: 3888
Patents: 302.06223 Da
Monoisotopic Mass: 2.8
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]+	303.069506	163.2
[M+Na]+	325.051448	174.6
[M-H]-	301.054954	168.4
[M+NH4]+	320.096053	177.5
[M+K]+	341.025388	172.4
[M+H-H2O]+	285.059490	154.2
[M+HCOO]-	347.060431	177.3
[M+CH3COO]-	361.076081	174.8
[M+Na-2H]-	323.036896	167.6
[M]+	302.06168142	162.1
[M]-	302.06277858	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe