CID 38668

Doxefazepam

Structural Information

Molecular Formula

C₁₇H₁₄ClFN₂O₃

SMILES

C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F

InChI

InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2

InChIKey

VOJLELRQLPENHL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 9
References: 828
Patents: 348.0677 Da
Monoisotopic Mass: 1.6
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]+	349.074976	174.6
[M+Na]+	371.056918	185.1
[M-H]-	347.060424	177.6
[M+NH4]+	366.101523	185.8
[M+K]+	387.030858	183.2
[M+H-H2O]+	331.064960	165.8
[M+HCOO]-	393.065901	185.9
[M+CH3COO]-	407.081551	184.5
[M+Na-2H]-	369.042366	177.0
[M]+	348.06715142	173.5
[M]-	348.06824858	173.5

Literature stripe

literature stripe

Patent stripe

patents stripe