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 134.3
[M+Na]+ 191.06786 142.7
[M-H]- 167.07136 135.7
[M+NH4]+ 186.11246 152.4
[M+K]+ 207.04180 140.2
[M+H-H2O]+ 151.07590 124.0
[M+HCOO]- 213.07684 147.2
[M+CH3COO]- 227.09249 182.6
[M+Na-2H]- 189.05331 139.6
[M]+ 168.07809 126.6
[M]- 168.07919 126.6
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