CID 137951433

3-(4-oxocyclohexyl)prop-2-ynoic acid

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

C1CC(=O)CCC1C#CC(=O)O

InChI

InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h7H,1-2,4-5H2,(H,11,12)

InChIKey

ALOIRVHDCIRGRP-UHFFFAOYSA-N

Compound name

3-(4-oxocyclohexyl)prop-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 166.06299 Da
Monoisotopic Mass: 0.6
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]+	167.070266	135.5
[M+Na]+	189.052208	143.9
[M-H]-	165.055714	136.3
[M+NH4]+	184.096813	153.1
[M+K]+	205.026148	140.3
[M+H-H2O]+	149.060250	124.8
[M+HCOO]-	211.061191	149.3
[M+CH3COO]-	225.076841	182.1
[M+Na-2H]-	187.037656	137.9
[M]+	166.06244142	126.4
[M]-	166.06353858	126.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.