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

literature stripe

Patent stripe

patents stripe