CID 22471996

3-hydroxy-4-methylhexanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

185
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 133.2
[M+Na]+ 169.08352 138.8
[M-H]- 145.08702 130.7
[M+NH4]+ 164.12812 153.1
[M+K]+ 185.05746 138.6
[M+H-H2O]+ 129.09156 128.9
[M+HCOO]- 191.09250 151.6
[M+CH3COO]- 205.10815 172.6
[M+Na-2H]- 167.06897 134.8
[M]+ 146.09375 132.7
[M]- 146.09485 132.7
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