CID 69068

605-94-7

Structural Information

Molecular Formula
C9H10O4
SMILES
CC1=CC(=O)C(=C(C1=O)OC)OC
InChI
InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3
InChIKey
UIXPTCZPFCVOQF-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

63
References

3678
Patents

182.0579 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06518 131.6
[M+Na]+ 205.04712 142.1
[M-H]- 181.05062 136.4
[M+NH4]+ 200.09172 152.5
[M+K]+ 221.02106 141.6
[M+H-H2O]+ 165.05516 126.6
[M+HCOO]- 227.05610 156.0
[M+CH3COO]- 241.07175 182.8
[M+Na-2H]- 203.03257 136.5
[M]+ 182.05735 136.1
[M]- 182.05845 136.1
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