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

14
Patents

172.10994 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 139.0
[M+Na]+ 195.09916 142.6
[M-H]- 171.10266 140.8
[M+NH4]+ 190.14376 156.8
[M+K]+ 211.07310 143.2
[M+H-H2O]+ 155.10720 133.4
[M+HCOO]- 217.10814 155.6
[M+CH3COO]- 231.12379 176.7
[M+Na-2H]- 193.08461 142.2
[M]+ 172.10939 135.7
[M]- 172.11049 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