CID 24094117

Compound np-003458

Structural Information

Molecular Formula
C9H14O4
SMILES
CC(CC1=CC(OC1=O)C(C)O)O
InChI
InChI=1S/C9H14O4/c1-5(10)3-7-4-8(6(2)11)13-9(7)12/h4-6,8,10-11H,3H2,1-2H3
InChIKey
JAAFNWYGLROOGI-UHFFFAOYSA-N
Compound name
2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

186.0892 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 140.1
[M+Na]+ 209.078418 147.0
[M-H]- 185.081924 141.9
[M+NH4]+ 204.123023 159.1
[M+K]+ 225.052358 146.9
[M+H-H2O]+ 169.086460 135.6
[M+HCOO]- 231.087401 159.0
[M+CH3COO]- 245.103051 178.0
[M+Na-2H]- 207.063866 141.3
[M]+ 186.08865142 140.6
[M]- 186.08974858 140.6
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