CID 177798318

4-(2,2-dimethyloxan-4-yl)but-2-ynoic acid

Structural Information

Molecular Formula
C11H16O3
SMILES
CC1(CC(CCO1)CC#CC(=O)O)C
InChI
InChI=1S/C11H16O3/c1-11(2)8-9(6-7-14-11)4-3-5-10(12)13/h9H,4,6-8H2,1-2H3,(H,12,13)
InChIKey
DVMATVCYTSVQFE-UHFFFAOYSA-N
Compound name
4-(2,2-dimethyloxan-4-yl)but-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.10994 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.117216 141.8
[M+Na]+ 219.099158 150.4
[M-H]- 195.102664 143.3
[M+NH4]+ 214.143763 159.3
[M+K]+ 235.073098 147.6
[M+H-H2O]+ 179.107200 131.5
[M+HCOO]- 241.108141 154.2
[M+CH3COO]- 255.123791 187.9
[M+Na-2H]- 217.084606 145.6
[M]+ 196.10939142 135.0
[M]- 196.11048858 135.0
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

No patent data available for this compound.