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]+ 161.11722 137.9
[M+Na]+ 183.09916 143.0
[M-H]- 159.10266 135.2
[M+NH4]+ 178.14376 157.2
[M+K]+ 199.07310 142.6
[M+H-H2O]+ 143.10720 133.4
[M+HCOO]- 205.10814 155.9
[M+CH3COO]- 219.12379 175.6
[M+Na-2H]- 181.08461 139.0
[M]+ 160.10939 137.8
[M]- 160.11049 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.