CID 193804

3-hydroxy-5-methylhexanoic acid

Structural Information

Molecular Formula
C7H14O3
SMILES
CC(C)CC(CC(=O)O)O
InChI
InChI=1S/C7H14O3/c1-5(2)3-6(8)4-7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)
InChIKey
SCAWECGFPWPHAR-UHFFFAOYSA-N
Compound name
3-hydroxy-5-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

241
Patents

146.0943 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.10158 132.5
[M+Na]+ 169.08352 140.4
[M+NH4]+ 164.12812 138.7
[M+K]+ 185.05746 137.8
[M-H]- 145.08702 129.6
[M+Na-2H]- 167.06897 133.6
[M]+ 146.09375 132.4
[M]- 146.09485 132.4
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