CID 5001295

Ghl.pd_mitscher_leg0.521

Structural Information

Molecular Formula
C10H10O3
SMILES
COC1=CC(=O)C=C(C1=O)CC=C
InChI
InChI=1S/C10H10O3/c1-3-4-7-5-8(11)6-9(13-2)10(7)12/h3,5-6H,1,4H2,2H3
InChIKey
SADMZRGJXMTBLW-UHFFFAOYSA-N
Compound name
2-methoxy-6-prop-2-enylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

178.06299 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.070266 132.7
[M+Na]+ 201.052208 142.3
[M-H]- 177.055714 137.0
[M+NH4]+ 196.096813 153.5
[M+K]+ 217.026148 140.3
[M+H-H2O]+ 161.060250 127.6
[M+HCOO]- 223.061191 156.9
[M+CH3COO]- 237.076841 181.6
[M+Na-2H]- 199.037656 137.7
[M]+ 178.06244142 135.1
[M]- 178.06353858 135.1
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

patents stripe