CID 14923234

1,5-dihydroxypentan-3-one

Structural Information

Molecular Formula
C5H10O3
SMILES
C(CO)C(=O)CCO
InChI
InChI=1S/C5H10O3/c6-3-1-5(8)2-4-7/h6-7H,1-4H2
InChIKey
DEOWHQAFPBKSMV-UHFFFAOYSA-N
Compound name
1,5-dihydroxypentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

159
Patents

118.062996 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.07027 123.6
[M+Na]+ 141.05221 130.4
[M-H]- 117.05572 121.2
[M+NH4]+ 136.09682 144.6
[M+K]+ 157.02615 129.8
[M+H-H2O]+ 101.06026 119.5
[M+HCOO]- 163.06120 144.6
[M+CH3COO]- 177.07685 164.7
[M+Na-2H]- 139.03766 128.8
[M]+ 118.06245 123.6
[M]- 118.06354 123.6
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