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]+ 183.06518 132.8
[M+Na]+ 205.04712 142.8
[M-H]- 181.05062 134.8
[M+NH4]+ 200.09172 154.2
[M+K]+ 221.02106 140.2
[M+H-H2O]+ 165.05516 129.6
[M+HCOO]- 227.05610 152.9
[M+CH3COO]- 241.07175 176.2
[M+Na-2H]- 203.03257 137.1
[M]+ 182.05735 131.8
[M]- 182.05845 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.