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]+ 159.101576 134.0
[M+Na]+ 181.083518 138.3
[M-H]- 157.087024 135.9
[M+NH4]+ 176.128123 152.5
[M+K]+ 197.057458 138.7
[M+H-H2O]+ 141.091560 128.6
[M+HCOO]- 203.092501 152.0
[M+CH3COO]- 217.108151 172.8
[M+Na-2H]- 179.068966 139.1
[M]+ 158.09375142 131.0
[M]- 158.09484858 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