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

122
Patents

174.1256 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.13288 141.6
[M+Na]+ 197.11482 147.2
[M-H]- 173.11832 138.9
[M+NH4]+ 192.15942 160.6
[M+K]+ 213.08876 146.0
[M+H-H2O]+ 157.12286 137.5
[M+HCOO]- 219.12380 159.8
[M+CH3COO]- 233.13945 177.1
[M+Na-2H]- 195.10027 145.5
[M]+ 174.12505 142.7
[M]- 174.12615 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