CID 192450

3-hydroxy-5,5-dimethylhexanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

58
Patents

160.10994 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.11722 136.9
[M+Na]+ 183.09916 142.8
[M-H]- 159.10266 134.5
[M+NH4]+ 178.14376 156.5
[M+K]+ 199.07310 142.4
[M+H-H2O]+ 143.10720 133.1
[M+HCOO]- 205.10814 154.4
[M+CH3COO]- 219.12379 174.3
[M+Na-2H]- 181.08461 140.1
[M]+ 160.10939 136.9
[M]- 160.11049 136.9
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