CID 3086945

112634-66-9

Structural Information

Molecular Formula

C₂₂H₁₆ClFN₂O₄

SMILES

COC1=C(C(=O)N2C(=C1)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F)C(=O)OC

InChI

InChI=1S/C22H16ClFN2O4/c1-29-18-10-13-11-25-20(14-5-3-4-6-16(14)24)15-9-12(23)7-8-17(15)26(13)21(27)19(18)22(28)30-2/h3-10H,11H2,1-2H3

InChIKey

FRGLJLIEIRXHHC-UHFFFAOYSA-N

Compound name

methyl 9-chloro-7-(2-fluorophenyl)-3-methoxy-1-oxo-5H-pyrido[1,2-a][1,4]benzodiazepine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 426.07828 Da
Monoisotopic Mass: 3.5
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]+	427.085556	195.3
[M+Na]+	449.067498	207.7
[M-H]-	425.071004	202.2
[M+NH4]+	444.112103	205.8
[M+K]+	465.041438	206.5
[M+H-H2O]+	409.075540	185.5
[M+HCOO]-	471.076481	208.2
[M+CH3COO]-	485.092131	205.5
[M+Na-2H]-	447.052946	198.2
[M]+	426.07773142	200.0
[M]-	426.07882858	200.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.