CID 33701

Botryodiplodin

Structural Information

Molecular Formula
C7H12O3
SMILES
CC1C(COC1O)C(=O)C
InChI
InChI=1S/C7H12O3/c1-4-6(5(2)8)3-10-7(4)9/h4,6-7,9H,3H2,1-2H3
InChIKey
CLYSZQBIUYRLNX-UHFFFAOYSA-N
Compound name
1-(5-hydroxy-4-methyloxolan-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

3
Patents

144.07864 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 128.7
[M+Na]+ 167.06786 136.2
[M-H]- 143.07136 131.7
[M+NH4]+ 162.11246 150.2
[M+K]+ 183.04180 136.7
[M+H-H2O]+ 127.07590 124.6
[M+HCOO]- 189.07684 149.1
[M+CH3COO]- 203.09249 171.8
[M+Na-2H]- 165.05331 131.8
[M]+ 144.07809 128.1
[M]- 144.07919 128.1
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