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

75
Patents

144.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.085916 129.3
[M+Na]+ 167.067858 134.1
[M-H]- 143.071364 131.5
[M+NH4]+ 162.112463 148.3
[M+K]+ 183.041798 134.7
[M+H-H2O]+ 127.075900 124.1
[M+HCOO]- 189.076841 147.7
[M+CH3COO]- 203.092491 169.7
[M+Na-2H]- 165.053306 134.9
[M]+ 144.07809142 126.0
[M]- 144.07918858 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