CID 64535189

3-(oxan-4-yl)prop-2-ynoic acid

Structural Information

Molecular Formula
C8H10O3
SMILES
C1COCCC1C#CC(=O)O
InChI
InChI=1S/C8H10O3/c9-8(10)2-1-7-3-5-11-6-4-7/h7H,3-6H2,(H,9,10)
InChIKey
JIYZTYVNTDNDHG-UHFFFAOYSA-N
Compound name
3-(oxan-4-yl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

154.06299 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.070266 130.4
[M+Na]+ 177.052208 138.1
[M-H]- 153.055714 131.4
[M+NH4]+ 172.096813 147.1
[M+K]+ 193.026148 136.2
[M+H-H2O]+ 137.060250 119.3
[M+HCOO]- 199.061191 143.5
[M+CH3COO]- 213.076841 179.1
[M+Na-2H]- 175.037656 135.0
[M]+ 154.06244142 121.8
[M]- 154.06353858 121.8
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