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
2
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]+ 263.12778 151.2
[M+Na]+ 285.10972 161.9
[M-H]- 261.11322 158.0
[M+NH4]+ 280.15432 174.0
[M+K]+ 301.08366 158.7
[M+H-H2O]+ 245.11776 148.1
[M+HCOO]- 307.11870 171.6
[M+CH3COO]- 321.13435 195.8
[M+Na-2H]- 283.09517 152.6
[M]+ 262.11995 152.3
[M]- 262.12105 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.