CID 22634047

2-(oxan-4-yl)butanoic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
CCC(C1CCOCC1)C(=O)O
InChI
InChI=1S/C9H16O3/c1-2-8(9(10)11)7-3-5-12-6-4-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKey
KMHHJXMKVVRSHP-UHFFFAOYSA-N
Compound name
2-(oxan-4-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
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 139.0
[M+Na]+ 195.099158 142.6
[M-H]- 171.102664 140.8
[M+NH4]+ 190.143763 156.8
[M+K]+ 211.073098 143.2
[M+H-H2O]+ 155.107200 133.4
[M+HCOO]- 217.108141 155.6
[M+CH3COO]- 231.123791 176.7
[M+Na-2H]- 193.084606 142.2
[M]+ 172.10939142 135.7
[M]- 172.11048858 135.7
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