CID 81697170

2445794-77-2

Structural Information

Molecular Formula

C₇H₈O₃

SMILES

C#CC1(CC(C1)C(=O)O)O

InChI

InChI=1S/C7H8O3/c1-2-7(10)3-5(4-7)6(8)9/h1,5,10H,3-4H2,(H,8,9)

InChIKey

AZDZXJAQPZWEFR-UHFFFAOYSA-N

Compound name

3-ethynyl-3-hydroxycyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 140.04735 Da
Monoisotopic Mass: -0.5
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]+	141.05463	126.4
[M+Na]+	163.03657	134.8
[M-H]-	139.04007	127.3
[M+NH4]+	158.08117	140.5
[M+K]+	179.01051	136.1
[M+H-H2O]+	123.04461	113.3
[M+HCOO]-	185.04555	140.3
[M+CH3COO]-	199.06120	180.8
[M+Na-2H]-	161.02202	130.6
[M]+	140.04680	127.5
[M]-	140.04790	127.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe