CID 64208813

4-(oxan-4-yl)butanoic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
C1COCCC1CCCC(=O)O
InChI
InChI=1S/C9H16O3/c10-9(11)3-1-2-8-4-6-12-7-5-8/h8H,1-7H2,(H,10,11)
InChIKey
BFVBUNZUVYRMSB-UHFFFAOYSA-N
Compound name
4-(oxan-4-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

172.10994 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 138.7
[M+Na]+ 195.099158 142.5
[M-H]- 171.102664 140.4
[M+NH4]+ 190.143763 156.5
[M+K]+ 211.073098 142.7
[M+H-H2O]+ 155.107200 133.0
[M+HCOO]- 217.108141 156.3
[M+CH3COO]- 231.123791 175.8
[M+Na-2H]- 193.084606 143.2
[M]+ 172.10939142 136.0
[M]- 172.11048858 136.0
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