CID 11170991

(s)-4,5-dihydroxypentane-2,3-dione

Structural Information

Molecular Formula
C5H8O4
SMILES
CC(=O)C(=O)[C@H](CO)O
InChI
InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1
InChIKey
UYTRITJAZOPLCZ-BYPYZUCNSA-N
Compound name
(4S)-4,5-dihydroxypentane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

177
Patents

132.04225 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.049526 124.9
[M+Na]+ 155.031468 131.5
[M-H]- 131.034974 122.7
[M+NH4]+ 150.076073 145.1
[M+K]+ 171.005408 131.7
[M+H-H2O]+ 115.039510 120.8
[M+HCOO]- 177.040451 144.3
[M+CH3COO]- 191.056101 167.7
[M+Na-2H]- 153.016916 127.6
[M]+ 132.04170142 124.4
[M]- 132.04279858 124.4
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