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

2651
Patents

176.10486 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.112136 140.7
[M+Na]+ 199.094078 145.9
[M-H]- 175.097584 138.0
[M+NH4]+ 194.138683 159.4
[M+K]+ 215.068018 146.0
[M+H-H2O]+ 159.102120 136.0
[M+HCOO]- 221.103061 159.0
[M+CH3COO]- 235.118711 177.0
[M+Na-2H]- 197.079526 141.9
[M]+ 176.10431142 142.0
[M]- 176.10540858 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

literature stripe

Patent stripe

patents stripe