CID 44631890

1208313-97-6

Structural Information

Molecular Formula
C8H16O4
SMILES
C[C@H](CCOC(=O)C[C@@H](C)O)O
InChI
InChI=1S/C8H16O4/c1-6(9)3-4-12-8(11)5-7(2)10/h6-7,9-10H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKey
AOWPVIWVMWUSBD-RNFRBKRXSA-N
Compound name
[(3R)-3-hydroxybutyl] (3R)-3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

2644
Patents

176.10486 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.11214 140.7
[M+Na]+ 199.09408 145.9
[M-H]- 175.09758 138.0
[M+NH4]+ 194.13868 159.4
[M+K]+ 215.06802 146.0
[M+H-H2O]+ 159.10212 136.0
[M+HCOO]- 221.10306 159.0
[M+CH3COO]- 235.11871 177.0
[M+Na-2H]- 197.07953 141.9
[M]+ 176.10431 142.0
[M]- 176.10541 142.0
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.