CID 3043465

Jlb-mp

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₂

SMILES

C1C=CC=CC2C1C2N3C(=O)C4=CC=CC=C4NC3=O

InChI

InChI=1S/C16H14N2O2/c19-15-12-8-4-5-9-13(12)17-16(20)18(15)14-10-6-2-1-3-7-11(10)14/h1-6,8-11,14H,7H2,(H,17,20)

InChIKey

VUJRMFIZCYGLQX-UHFFFAOYSA-N

Compound name

3-(8-bicyclo[5.1.0]octa-2,4-dienyl)-1H-quinazoline-2,4-dione

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	161.1
[M+Na]+	289.094748	172.2
[M-H]-	265.098254	167.8
[M+NH4]+	284.139353	171.4
[M+K]+	305.068688	169.5
[M+H-H2O]+	249.102790	153.9
[M+HCOO]-	311.103731	179.4
[M+CH3COO]-	325.119381	172.2
[M+Na-2H]-	287.080196	167.7
[M]+	266.10498142	160.9
[M]-	266.10607858	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.