CID 223827

4388-07-2

Structural Information

Molecular Formula
C14H10O4
SMILES
CC1=CC(=O)C(=CC1=O)C2=CC(=O)C(=CC2=O)C
InChI
InChI=1S/C14H10O4/c1-7-3-13(17)9(5-11(7)15)10-6-12(16)8(2)4-14(10)18/h3-6H,1-2H3
InChIKey
UKRBOJBKGKKYFW-UHFFFAOYSA-N
Compound name
2-methyl-5-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

242.0579 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06518 146.1
[M+Na]+ 265.04712 157.1
[M-H]- 241.05062 154.2
[M+NH4]+ 260.09172 164.4
[M+K]+ 281.02106 153.9
[M+H-H2O]+ 225.05516 139.8
[M+HCOO]- 287.05610 169.3
[M+CH3COO]- 301.07175 195.0
[M+Na-2H]- 263.03257 148.5
[M]+ 242.05735 147.8
[M]- 242.05845 147.8
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

No patent data available for this compound.