CID 54695756

Pogostone

Structural Information

Molecular Formula
C12H16O4
SMILES
CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O
InChI
InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3
InChIKey
AJFJTORMMHWKFW-UHFFFAOYSA-N
Compound name
4-hydroxy-6-methyl-3-(4-methylpentanoyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

45
References

236
Patents

224.10486 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11214 147.1
[M+Na]+ 247.09408 155.6
[M-H]- 223.09758 150.8
[M+NH4]+ 242.13868 164.0
[M+K]+ 263.06802 155.0
[M+H-H2O]+ 207.10212 141.5
[M+HCOO]- 269.10306 167.6
[M+CH3COO]- 283.11871 189.7
[M+Na-2H]- 245.07953 149.8
[M]+ 224.10431 151.3
[M]- 224.10541 151.3
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

patents stripe