CID 66888595

861444-92-0

Structural Information

Molecular Formula
C9H16O3
SMILES
CC(C)(C1CCOCC1)C(=O)O
InChI
InChI=1S/C9H16O3/c1-9(2,8(10)11)7-3-5-12-6-4-7/h7H,3-6H2,1-2H3,(H,10,11)
InChIKey
WSSGLIOHZIVSFE-UHFFFAOYSA-N
Compound name
2-methyl-2-(oxan-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

54
Patents

172.10994 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 137.4
[M+Na]+ 195.099158 141.8
[M-H]- 171.102664 139.5
[M+NH4]+ 190.143763 155.4
[M+K]+ 211.073098 142.4
[M+H-H2O]+ 155.107200 132.6
[M+HCOO]- 217.108141 153.6
[M+CH3COO]- 231.123791 176.1
[M+Na-2H]- 193.084606 142.8
[M]+ 172.10939142 134.3
[M]- 172.11048858 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe