CID 20534568

6-hydroxy-2,2-dimethylhexanoic acid

Structural Information

Molecular Formula
C8H16O3
SMILES
CC(C)(CCCCO)C(=O)O
InChI
InChI=1S/C8H16O3/c1-8(2,7(10)11)5-3-4-6-9/h9H,3-6H2,1-2H3,(H,10,11)
InChIKey
LFFFJLYLERLBBI-UHFFFAOYSA-N
Compound name
6-hydroxy-2,2-dimethylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

160.10994 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.11722 137.0
[M+Na]+ 183.09916 143.0
[M-H]- 159.10266 134.4
[M+NH4]+ 178.14376 156.6
[M+K]+ 199.07310 142.1
[M+H-H2O]+ 143.10720 133.1
[M+HCOO]- 205.10814 155.5
[M+CH3COO]- 219.12379 174.1
[M+Na-2H]- 181.08461 141.4
[M]+ 160.10939 137.7
[M]- 160.11049 137.7
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

patents stripe