CID 22965767

2-(oxan-3-yl)acetic acid

Structural Information

Molecular Formula
C7H12O3
SMILES
C1CC(COC1)CC(=O)O
InChI
InChI=1S/C7H12O3/c8-7(9)4-6-2-1-3-10-5-6/h6H,1-5H2,(H,8,9)
InChIKey
FXLVHFGMKHRPIU-UHFFFAOYSA-N
Compound name
2-(oxan-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

144.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 129.3
[M+Na]+ 167.06786 134.1
[M-H]- 143.07136 131.5
[M+NH4]+ 162.11246 148.3
[M+K]+ 183.04180 134.7
[M+H-H2O]+ 127.07590 124.1
[M+HCOO]- 189.07684 147.7
[M+CH3COO]- 203.09249 169.7
[M+Na-2H]- 165.05331 134.9
[M]+ 144.07809 126.0
[M]- 144.07919 126.0
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