CID 59201431

Rac-(2r,4r,6s)-2,6-dimethyloxane-4-carboxylic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
C[C@@H]1CC(C[C@@H](O1)C)C(=O)O
InChI
InChI=1S/C8H14O3/c1-5-3-7(8(9)10)4-6(2)11-5/h5-7H,3-4H2,1-2H3,(H,9,10)/t5-,6+,7?
InChIKey
PMKAHDGEZAFUAW-MEKDEQNOSA-N
Compound name
(2R,6S)-2,6-dimethyloxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

158.0943 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 132.7
[M+Na]+ 181.08352 138.9
[M-H]- 157.08702 135.5
[M+NH4]+ 176.12812 151.8
[M+K]+ 197.05746 139.4
[M+H-H2O]+ 141.09156 127.9
[M+HCOO]- 203.09250 150.7
[M+CH3COO]- 217.10815 175.1
[M+Na-2H]- 179.06897 136.5
[M]+ 158.09375 130.5
[M]- 158.09485 130.5
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