CID 22236518

3-(oxan-2-yl)propanoic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
C1CCOC(C1)CCC(=O)O
InChI
InChI=1S/C8H14O3/c9-8(10)5-4-7-3-1-2-6-11-7/h7H,1-6H2,(H,9,10)
InChIKey
QQROKZJSXZUIIB-UHFFFAOYSA-N
Compound name
3-(oxan-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

158.0943 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 134.0
[M+Na]+ 181.08352 138.3
[M-H]- 157.08702 135.9
[M+NH4]+ 176.12812 152.5
[M+K]+ 197.05746 138.7
[M+H-H2O]+ 141.09156 128.6
[M+HCOO]- 203.09250 152.0
[M+CH3COO]- 217.10815 172.8
[M+Na-2H]- 179.06897 139.1
[M]+ 158.09375 131.0
[M]- 158.09485 131.0
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