CID 176472549

3-hydroxy-3,5,5-trimethylhexanoic acid

Structural Information

Molecular Formula
C9H18O3
SMILES
CC(C)(C)CC(C)(CC(=O)O)O
InChI
InChI=1S/C9H18O3/c1-8(2,3)6-9(4,12)5-7(10)11/h12H,5-6H2,1-4H3,(H,10,11)
InChIKey
LJPGTYYKSKGVPQ-UHFFFAOYSA-N
Compound name
3-hydroxy-3,5,5-trimethylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.1256 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.132876 140.5
[M+Na]+ 197.114818 146.6
[M-H]- 173.118324 138.1
[M+NH4]+ 192.159423 159.7
[M+K]+ 213.088758 145.9
[M+H-H2O]+ 157.122860 137.2
[M+HCOO]- 219.123801 157.1
[M+CH3COO]- 233.139451 176.9
[M+Na-2H]- 195.100266 145.4
[M]+ 174.12505142 141.0
[M]- 174.12614858 141.0
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.