CID 131752356

2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione

Structural Information

Molecular Formula
C15H18O4
SMILES
CC1=CC(=O)C(=CC1=O)C2(CC(=O)C(C2O)(C)C)C
InChI
InChI=1S/C15H18O4/c1-8-5-11(17)9(6-10(8)16)15(4)7-12(18)14(2,3)13(15)19/h5-6,13,19H,7H2,1-4H3
InChIKey
KHRRUNIMAKHJPR-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1205 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.127776 151.2
[M+Na]+ 285.109718 161.9
[M-H]- 261.113224 158.0
[M+NH4]+ 280.154323 174.0
[M+K]+ 301.083658 158.7
[M+H-H2O]+ 245.117760 148.1
[M+HCOO]- 307.118701 171.6
[M+CH3COO]- 321.134351 195.8
[M+Na-2H]- 283.095166 152.6
[M]+ 262.11995142 152.3
[M]- 262.12104858 152.3
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

No patent data available for this compound.