CID 376

3-hydroxy-5-oxohexanoate

Structural Information

Molecular Formula
C6H10O4
SMILES
CC(=O)CC(CC(=O)O)O
InChI
InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)
InChIKey
APWDZEIBFNZVND-UHFFFAOYSA-N
Compound name
3-hydroxy-5-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

51
Patents

146.0579 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.065176 129.5
[M+Na]+ 169.047118 135.7
[M-H]- 145.050624 127.2
[M+NH4]+ 164.091723 149.2
[M+K]+ 185.021058 135.8
[M+H-H2O]+ 129.055160 125.3
[M+HCOO]- 191.056101 148.7
[M+CH3COO]- 205.071751 170.7
[M+Na-2H]- 167.032566 131.8
[M]+ 146.05735142 129.4
[M]- 146.05844858 129.4
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