CID 79420824

4-(prop-2-yn-1-yl)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C9H12O3
SMILES
C#CCC1(CCOCC1)C(=O)O
InChI
InChI=1S/C9H12O3/c1-2-3-9(8(10)11)4-6-12-7-5-9/h1H,3-7H2,(H,10,11)
InChIKey
ANSBZRZMHXIJAV-UHFFFAOYSA-N
Compound name
4-prop-2-ynyloxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

168.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 136.1
[M+Na]+ 191.06786 145.7
[M+NH4]+ 186.11246 141.2
[M+K]+ 207.04180 136.8
[M-H]- 167.07136 129.6
[M+Na-2H]- 189.05331 138.1
[M]+ 168.07809 134.7
[M]- 168.07919 134.7
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