CID 150736

86404-04-8

Structural Information

Molecular Formula
C8H12O6
SMILES
CCOC1=C(C(=O)O[C@@H]1[C@H](CO)O)O
InChI
InChI=1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1
InChIKey
ZGSCRDSBTNQPMS-UJURSFKZSA-N
Compound name
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-ethoxy-4-hydroxy-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

3478
Patents

204.06339 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07067 139.9
[M+Na]+ 227.05261 147.6
[M-H]- 203.05611 140.6
[M+NH4]+ 222.09721 157.6
[M+K]+ 243.02655 147.5
[M+H-H2O]+ 187.06065 135.5
[M+HCOO]- 249.06159 159.0
[M+CH3COO]- 263.07724 177.4
[M+Na-2H]- 225.03806 142.1
[M]+ 204.06284 142.2
[M]- 204.06394 142.2
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