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

36
Patents

146.0943 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.101576 133.2
[M+Na]+ 169.083518 138.8
[M-H]- 145.087024 130.7
[M+NH4]+ 164.128123 153.1
[M+K]+ 185.057458 138.6
[M+H-H2O]+ 129.091560 128.9
[M+HCOO]- 191.092501 151.6
[M+CH3COO]- 205.108151 172.6
[M+Na-2H]- 167.068966 134.8
[M]+ 146.09375142 132.7
[M]- 146.09484858 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