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

7
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 138.7
[M+Na]+ 195.09916 142.5
[M-H]- 171.10266 140.4
[M+NH4]+ 190.14376 156.5
[M+K]+ 211.07310 142.7
[M+H-H2O]+ 155.10720 133.0
[M+HCOO]- 217.10814 156.3
[M+CH3COO]- 231.12379 175.8
[M+Na-2H]- 193.08461 143.2
[M]+ 172.10939 136.0
[M]- 172.11049 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