CID 3159611

2-(oxan-2-yl)acetic acid

Structural Information

Molecular Formula
C7H12O3
SMILES
C1CCOC(C1)CC(=O)O
InChI
InChI=1S/C7H12O3/c8-7(9)5-6-3-1-2-4-10-6/h6H,1-5H2,(H,8,9)
InChIKey
WRJWKHJGSNPGND-UHFFFAOYSA-N
Compound name
2-(oxan-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

236
Patents

144.07864 Da
Monoisotopic Mass

0.5
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

literature stripe

Patent stripe

patents stripe