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

115
Patents

196.07356 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.080836 135.1
[M+Na]+ 219.062778 146.2
[M-H]- 195.066284 140.2
[M+NH4]+ 214.107383 155.8
[M+K]+ 235.036718 145.4
[M+H-H2O]+ 179.070820 130.3
[M+HCOO]- 241.071761 159.3
[M+CH3COO]- 255.087411 187.1
[M+Na-2H]- 217.048226 138.9
[M]+ 196.07301142 140.5
[M]- 196.07410858 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