CID 23017933

2-(oxan-4-yl)propanoic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
CC(C1CCOCC1)C(=O)O
InChI
InChI=1S/C8H14O3/c1-6(8(9)10)7-2-4-11-5-3-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKey
XJRLYKKGTVXRRP-UHFFFAOYSA-N
Compound name
2-(oxan-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

34
Patents

158.0943 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 134.3
[M+Na]+ 181.08352 138.3
[M-H]- 157.08702 136.3
[M+NH4]+ 176.12812 152.6
[M+K]+ 197.05746 139.2
[M+H-H2O]+ 141.09156 128.9
[M+HCOO]- 203.09250 151.2
[M+CH3COO]- 217.10815 173.7
[M+Na-2H]- 179.06897 138.1
[M]+ 158.09375 130.6
[M]- 158.09485 130.6
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