CID 177798281

4-methyl-4-(oxan-4-yl)pent-2-ynoic acid

Structural Information

Molecular Formula
C11H16O3
SMILES
CC(C)(C#CC(=O)O)C1CCOCC1
InChI
InChI=1S/C11H16O3/c1-11(2,6-3-10(12)13)9-4-7-14-8-5-9/h9H,4-5,7-8H2,1-2H3,(H,12,13)
InChIKey
SPCBQQMIGCOCQT-UHFFFAOYSA-N
Compound name
4-methyl-4-(oxan-4-yl)pent-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.10994 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.117216 144.8
[M+Na]+ 219.099158 151.7
[M-H]- 195.102664 145.7
[M+NH4]+ 214.143763 160.1
[M+K]+ 235.073098 149.7
[M+H-H2O]+ 179.107200 133.8
[M+HCOO]- 241.108141 155.6
[M+CH3COO]- 255.123791 187.6
[M+Na-2H]- 217.084606 148.5
[M]+ 196.10939142 136.7
[M]- 196.11048858 136.7
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

No patent data available for this compound.