CID 203455

2-(2-hydroxyethoxy)-5-(hydroxymethyl)cyclopentan-1-one

Structural Information

Molecular Formula
C8H14O4
SMILES
C1CC(C(=O)C1CO)OCCO
InChI
InChI=1S/C8H14O4/c9-3-4-12-7-2-1-6(5-10)8(7)11/h6-7,9-10H,1-5H2
InChIKey
AFYSAJGWEKEFIP-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethoxy)-5-(hydroxymethyl)cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

174.0892 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.096476 136.5
[M+Na]+ 197.078418 143.2
[M-H]- 173.081924 137.1
[M+NH4]+ 192.123023 157.2
[M+K]+ 213.052358 141.7
[M+H-H2O]+ 157.086460 131.8
[M+HCOO]- 219.087401 157.1
[M+CH3COO]- 233.103051 173.5
[M+Na-2H]- 195.063866 138.8
[M]+ 174.08865142 135.8
[M]- 174.08974858 135.8
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