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 150.7
[M+Na]+ 265.04712 165.4
[M+NH4]+ 260.09172 158.0
[M+K]+ 281.02106 159.1
[M-H]- 241.05062 153.9
[M+Na-2H]- 263.03257 157.3
[M]+ 242.05735 153.6
[M]- 242.05845 153.6
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