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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.11281 161.1
[M+Na]+ 289.09475 172.2
[M-H]- 265.09825 167.8
[M+NH4]+ 284.13935 171.4
[M+K]+ 305.06869 169.5
[M+H-H2O]+ 249.10279 153.9
[M+HCOO]- 311.10373 179.4
[M+CH3COO]- 325.11938 172.2
[M+Na-2H]- 287.08020 167.7
[M]+ 266.10498 160.9
[M]- 266.10608 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.