CID 20339848

2-hydroxy-4-methylhexanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

146.0943 Da
Monoisotopic Mass

1.4
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

No literature data available for this compound.

Patent stripe

patents stripe