CID 95786

6276-62-6

Structural Information

Molecular Formula
C14H12O3
SMILES
CCOC1=CC=C(C=C1)C2=CC(=O)C=CC2=O
InChI
InChI=1S/C14H12O3/c1-2-17-12-6-3-10(4-7-12)13-9-11(15)5-8-14(13)16/h3-9H,2H2,1H3
InChIKey
UWAFVPYNCBNXAU-UHFFFAOYSA-N
Compound name
2-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

228.07864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08592 147.2
[M+Na]+ 251.06786 156.1
[M-H]- 227.07136 154.5
[M+NH4]+ 246.11246 165.5
[M+K]+ 267.04180 153.0
[M+H-H2O]+ 211.07590 140.2
[M+HCOO]- 273.07684 171.3
[M+CH3COO]- 287.09249 190.3
[M+Na-2H]- 249.05331 152.4
[M]+ 228.07809 149.0
[M]- 228.07919 149.0
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