CID 2752744

5-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-one

Structural Information

Molecular Formula
C9H8O2
SMILES
COC1=CC=CC2=C1C(=O)C2
InChI
InChI=1S/C9H8O2/c1-11-8-4-2-3-6-5-7(10)9(6)8/h2-4H,5H2,1H3
InChIKey
RBEPUKMEVUHMAR-UHFFFAOYSA-N
Compound name
5-methoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

148.05243 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.059706 121.9
[M+Na]+ 171.041648 131.0
[M-H]- 147.045154 127.3
[M+NH4]+ 166.086253 138.4
[M+K]+ 187.015588 132.4
[M+H-H2O]+ 131.049690 112.2
[M+HCOO]- 193.050631 145.3
[M+CH3COO]- 207.066281 179.9
[M+Na-2H]- 169.027096 130.5
[M]+ 148.05188142 133.3
[M]- 148.05297858 133.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe