CID 13683028

3-hydroxy-3-propylhexanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

150
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 141.6
[M+Na]+ 197.114818 147.2
[M-H]- 173.118324 138.9
[M+NH4]+ 192.159423 160.6
[M+K]+ 213.088758 146.0
[M+H-H2O]+ 157.122860 137.5
[M+HCOO]- 219.123801 159.8
[M+CH3COO]- 233.139451 177.1
[M+Na-2H]- 195.100266 145.5
[M]+ 174.12505142 142.7
[M]- 174.12614858 142.7
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