CID 137953

Benzocyclobutenone

Structural Information

Molecular Formula
C8H6O
SMILES
C1C2=CC=CC=C2C1=O
InChI
InChI=1S/C8H6O/c9-8-5-6-3-1-2-4-7(6)8/h1-4H,5H2
InChIKey
XOGFXHMYHKGOGP-UHFFFAOYSA-N
Compound name
bicyclo[4.2.0]octa-1,3,5-trien-7-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

193
Patents

118.04186 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.04914 114.2
[M+Na]+ 141.03108 123.0
[M-H]- 117.03458 119.5
[M+NH4]+ 136.07568 131.7
[M+K]+ 157.00502 124.2
[M+H-H2O]+ 101.03912 104.8
[M+HCOO]- 163.04006 137.8
[M+CH3COO]- 177.05571 174.0
[M+Na-2H]- 139.01653 124.1
[M]+ 118.04131 123.5
[M]- 118.04241 123.5
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