CID 57417380

4,5-dihydroxyhexanoic acid

Structural Information

Molecular Formula
C6H12O4
SMILES
CC(C(CCC(=O)O)O)O
InChI
InChI=1S/C6H12O4/c1-4(7)5(8)2-3-6(9)10/h4-5,7-8H,2-3H2,1H3,(H,9,10)
InChIKey
FKHCKVQMPWUKCV-UHFFFAOYSA-N
Compound name
4,5-dihydroxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

44
Patents

148.07356 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.08084 132.1
[M+Na]+ 171.06278 137.5
[M-H]- 147.06628 128.2
[M+NH4]+ 166.10738 151.0
[M+K]+ 187.03672 137.3
[M+H-H2O]+ 131.07082 127.9
[M+HCOO]- 193.07176 149.5
[M+CH3COO]- 207.08741 169.1
[M+Na-2H]- 169.04823 133.7
[M]+ 148.07301 130.7
[M]- 148.07411 130.7
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