CID 394648

4,4-dimethoxy-2,5-cyclohexadien-1-one

Structural Information

Molecular Formula
C8H10O3
SMILES
COC1(C=CC(=O)C=C1)OC
InChI
InChI=1S/C8H10O3/c1-10-8(11-2)5-3-7(9)4-6-8/h3-6H,1-2H3
InChIKey
AVZOEZMUNZGWLN-UHFFFAOYSA-N
Compound name
4,4-dimethoxycyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

60
Patents

154.06299 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.07027 127.7
[M+Na]+ 177.05221 136.6
[M-H]- 153.05571 132.0
[M+NH4]+ 172.09681 151.0
[M+K]+ 193.02615 136.5
[M+H-H2O]+ 137.06025 123.2
[M+HCOO]- 199.06119 152.2
[M+CH3COO]- 213.07684 174.5
[M+Na-2H]- 175.03766 136.2
[M]+ 154.06244 130.3
[M]- 154.06354 130.3
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