CID 12299893

Aurantiogliocladin

Structural Information

Molecular Formula
C10H12O4
SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)C
InChI
InChI=1S/C10H12O4/c1-5-6(2)8(12)10(14-4)9(13-3)7(5)11/h1-4H3
InChIKey
NOYQJVWDVBANHI-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

119
Patents

196.07356 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 135.1
[M+Na]+ 219.06278 146.2
[M-H]- 195.06628 140.2
[M+NH4]+ 214.10738 155.8
[M+K]+ 235.03672 145.4
[M+H-H2O]+ 179.07082 130.3
[M+HCOO]- 241.07176 159.3
[M+CH3COO]- 255.08741 187.1
[M+Na-2H]- 217.04823 138.9
[M]+ 196.07301 140.5
[M]- 196.07411 140.5
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