CID 9688

363-03-1

Structural Information

Molecular Formula
C12H8O2
SMILES
C1=CC=C(C=C1)C2=CC(=O)C=CC2=O
InChI
InChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H
InChIKey
RLQZIECDMISZHS-UHFFFAOYSA-N
Compound name
2-phenylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

194
References

10561
Patents

184.05243 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.059706 135.1
[M+Na]+ 207.041648 144.1
[M-H]- 183.045154 142.4
[M+NH4]+ 202.086253 155.0
[M+K]+ 223.015588 140.9
[M+H-H2O]+ 167.049690 128.6
[M+HCOO]- 229.050631 159.7
[M+CH3COO]- 243.066281 181.0
[M+Na-2H]- 205.027096 142.1
[M]+ 184.05188142 134.4
[M]- 184.05297858 134.4
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