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

38
Patents

178.06299 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.07027 132.7
[M+Na]+ 201.05221 142.3
[M-H]- 177.05571 137.0
[M+NH4]+ 196.09681 153.5
[M+K]+ 217.02615 140.3
[M+H-H2O]+ 161.06025 127.6
[M+HCOO]- 223.06119 156.9
[M+CH3COO]- 237.07684 181.6
[M+Na-2H]- 199.03766 137.7
[M]+ 178.06244 135.1
[M]- 178.06354 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