CID 170913171

(2s)-2-[(1s)-1-hydroxyethyl]hexanoic acid

Structural Information

Molecular Formula
C8H16O3
SMILES
CCCC[C@@H]([C@H](C)O)C(=O)O
InChI
InChI=1S/C8H16O3/c1-3-4-5-7(6(2)9)8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)/t6-,7-/m0/s1
InChIKey
BCOAGGBLPHKCCU-BQBZGAKWSA-N
Compound name
(2S)-2-[(1S)-1-hydroxyethyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.10994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.117216 137.9
[M+Na]+ 183.099158 143.0
[M-H]- 159.102664 135.2
[M+NH4]+ 178.143763 157.2
[M+K]+ 199.073098 142.6
[M+H-H2O]+ 143.107200 133.4
[M+HCOO]- 205.108141 155.9
[M+CH3COO]- 219.123791 175.6
[M+Na-2H]- 181.084606 139.0
[M]+ 160.10939142 137.8
[M]- 160.11048858 137.8
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.