CID 22157349

2-ethyl-3-hydroxyhexanoic acid

Structural Information

Molecular Formula
C8H16O3
SMILES
CCCC(C(CC)C(=O)O)O
InChI
InChI=1S/C8H16O3/c1-3-5-7(9)6(4-2)8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)
InChIKey
ZQWVBNYTPYVDQZ-UHFFFAOYSA-N
Compound name
2-ethyl-3-hydroxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

111
Patents

160.10994 Da
Monoisotopic Mass

1.3
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

literature stripe

Patent stripe

patents stripe