CID 102515384

(2r,6z)-2-hydroxy-6-(hydroxymethylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C9H10O4
SMILES
CC\1=CC(=O)[C@@](C(=O)/C1=C\O)(C)O
InChI
InChI=1S/C9H10O4/c1-5-3-7(11)9(2,13)8(12)6(5)4-10/h3-4,10,13H,1-2H3/b6-4-/t9-/m1/s1
InChIKey
OCYDARSQXVAYSD-XTULLQBASA-N
Compound name
(2R,6Z)-2-hydroxy-6-(hydroxymethylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

182.0579 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.065176 132.8
[M+Na]+ 205.047118 142.8
[M-H]- 181.050624 134.8
[M+NH4]+ 200.091723 154.2
[M+K]+ 221.021058 140.2
[M+H-H2O]+ 165.055160 129.6
[M+HCOO]- 227.056101 152.9
[M+CH3COO]- 241.071751 176.2
[M+Na-2H]- 203.032566 137.1
[M]+ 182.05735142 131.8
[M]- 182.05844858 131.8
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.