CID 77552

3-phenyl-3-cyclobutene-1,2-dione

Structural Information

Molecular Formula
C10H6O2
SMILES
C1=CC=C(C=C1)C2=CC(=O)C2=O
InChI
InChI=1S/C10H6O2/c11-9-6-8(10(9)12)7-4-2-1-3-5-7/h1-6H
InChIKey
KLGVPAWHYZDGCX-UHFFFAOYSA-N
Compound name
3-phenylcyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

158.03677 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.04405 125.5
[M+Na]+ 181.02599 136.5
[M+NH4]+ 176.07059 130.6
[M+K]+ 196.99993 131.6
[M-H]- 157.02949 126.6
[M+Na-2H]- 179.01144 133.0
[M]+ 158.03622 126.3
[M]- 158.03732 126.3
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.