CID 368590

Nsc639686

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₂

SMILES

COC1=CC=C(C=C1)CC2=C3C=CC=CC3=NNC2=O

InChI

InChI=1S/C16H14N2O2/c1-20-12-8-6-11(7-9-12)10-14-13-4-2-3-5-15(13)17-18-16(14)19/h2-9H,10H2,1H3,(H,18,19)

InChIKey

JGNMWWOOQATAQC-UHFFFAOYSA-N

Compound name

4-[(4-methoxyphenyl)methyl]-2H-cinnolin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.10553 Da
Monoisotopic Mass: 2.5
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]+	267.112806	160.3
[M+Na]+	289.094748	169.9
[M-H]-	265.098254	164.2
[M+NH4]+	284.139353	174.4
[M+K]+	305.068688	164.0
[M+H-H2O]+	249.102790	151.0
[M+HCOO]-	311.103731	180.0
[M+CH3COO]-	325.119381	171.8
[M+Na-2H]-	287.080196	167.8
[M]+	266.10498142	161.1
[M]-	266.10607858	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.