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

21
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 122.8
[M+Na]+ 181.02599 132.8
[M-H]- 157.02949 130.7
[M+NH4]+ 176.07059 137.7
[M+K]+ 196.99993 133.2
[M+H-H2O]+ 141.03403 112.2
[M+HCOO]- 203.03497 149.1
[M+CH3COO]- 217.05062 180.0
[M+Na-2H]- 179.01144 131.1
[M]+ 158.03622 134.0
[M]- 158.03732 134.0
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.