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 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

literature stripe

Patent stripe

patents stripe