CID 14320626

128011-03-0

Structural Information

Molecular Formula

C₈H₈O₂

SMILES

C1C2CC1(C2)C#CC(=O)O

InChI

InChI=1S/C8H8O2/c9-7(10)1-2-8-3-6(4-8)5-8/h6H,3-5H2,(H,9,10)

InChIKey

RBGCLUJZBUKQQG-UHFFFAOYSA-N

Compound name

3-(1-bicyclo[1.1.1]pentanyl)prop-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 136.05243 Da
Monoisotopic Mass: 1.9
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]+	137.059706	135.9
[M+Na]+	159.041648	141.3
[M-H]-	135.045154	137.9
[M+NH4]+	154.086253	141.1
[M+K]+	175.015588	147.0
[M+H-H2O]+	119.049690	120.0
[M+HCOO]-	181.050631	144.9
[M+CH3COO]-	195.066281	206.7
[M+Na-2H]-	157.027096	141.7
[M]+	136.05188142	153.6
[M]-	136.05297858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe