CID 85125837

Erinapyrone c

Structural Information

Molecular Formula
C8H10O5
SMILES
CC(C12C(O1)OC(=CC2=O)CO)O
InChI
InChI=1S/C8H10O5/c1-4(10)8-6(11)2-5(3-9)12-7(8)13-8/h2,4,7,9-10H,3H2,1H3
InChIKey
ZXCJKDVKXCEBEI-UHFFFAOYSA-N
Compound name
6-(1-hydroxyethyl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]hept-3-en-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

186.05283 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.06011 136.4
[M+Na]+ 209.04205 147.0
[M-H]- 185.04555 141.3
[M+NH4]+ 204.08665 150.8
[M+K]+ 225.01599 147.4
[M+H-H2O]+ 169.05009 132.1
[M+HCOO]- 231.05103 153.0
[M+CH3COO]- 245.06668 180.1
[M+Na-2H]- 207.02750 144.9
[M]+ 186.05228 142.1
[M]- 186.05338 142.1
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

patents stripe