CID 19591821

Schembl260456

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

120
Patents

148.07356 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.080836 132.1
[M+Na]+ 171.062778 137.5
[M-H]- 147.066284 128.2
[M+NH4]+ 166.107383 151.0
[M+K]+ 187.036718 137.3
[M+H-H2O]+ 131.070820 127.9
[M+HCOO]- 193.071761 149.5
[M+CH3COO]- 207.087411 169.1
[M+Na-2H]- 169.048226 133.7
[M]+ 148.07301142 130.7
[M]- 148.07410858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.