CID 6475274

Phomalactone

Structural Information

Molecular Formula
C8H10O3
SMILES
C/C=C/[C@H]1[C@H](C=CC(=O)O1)O
InChI
InChI=1S/C8H10O3/c1-2-3-7-6(9)4-5-8(10)11-7/h2-7,9H,1H3/b3-2+/t6-,7-/m0/s1
InChIKey
OKDRUMBNXIYUEO-VHJVCUAWSA-N
Compound name
(2S,3S)-3-hydroxy-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

282
Patents

154.06299 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.07027 129.3
[M+Na]+ 177.05221 137.2
[M-H]- 153.05571 132.4
[M+NH4]+ 172.09681 148.8
[M+K]+ 193.02615 136.4
[M+H-H2O]+ 137.06025 124.4
[M+HCOO]- 199.06119 150.0
[M+CH3COO]- 213.07684 172.3
[M+Na-2H]- 175.03766 135.4
[M]+ 154.06244 128.4
[M]- 154.06354 128.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.