CID 165872699

2291294-88-5

Structural Information

Molecular Formula

C₈H₁₀O₃

SMILES

COC(=O)C1CC(C1)(C#C)O

InChI

InChI=1S/C8H10O3/c1-3-8(10)4-6(5-8)7(9)11-2/h1,6,10H,4-5H2,2H3

InChIKey

LBBYHASRENCATE-UHFFFAOYSA-N

Compound name

methyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 154.06299 Da
Monoisotopic Mass: -0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	155.070266	127.9
[M+Na]+	177.052208	136.4
[M-H]-	153.055714	129.9
[M+NH4]+	172.096813	142.3
[M+K]+	193.026148	138.2
[M+H-H2O]+	137.060250	114.6
[M+HCOO]-	199.061191	142.9
[M+CH3COO]-	213.076841	185.1
[M+Na-2H]-	175.037656	132.3
[M]+	154.06244142	130.9
[M]-	154.06353858	130.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe