CID 167653

Aspyrone

Structural Information

Molecular Formula
C9H12O4
SMILES
C[C@@H]1[C@H](C=C(C(=O)O1)[C@H]2[C@@H](O2)C)O
InChI
InChI=1S/C9H12O4/c1-4-7(10)3-6(9(11)13-4)8-5(2)12-8/h3-5,7-8,10H,1-2H3/t4-,5+,7+,8-/m1/s1
InChIKey
RCAULRNMJFUWRP-HETMPLHPSA-N
Compound name
(2R,3S)-3-hydroxy-2-methyl-5-[(2S,3S)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

24
Patents

184.07356 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 136.7
[M+Na]+ 207.062778 147.6
[M-H]- 183.066284 145.3
[M+NH4]+ 202.107383 149.4
[M+K]+ 223.036718 147.5
[M+H-H2O]+ 167.070820 130.8
[M+HCOO]- 229.071761 156.1
[M+CH3COO]- 243.087411 183.7
[M+Na-2H]- 205.048226 142.3
[M]+ 184.07301142 141.3
[M]- 184.07410858 141.3
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