CID 142106

3-pentynoic acid

Structural Information

Molecular Formula

C₅H₆O₂

SMILES

CC#CCC(=O)O

InChI

InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h4H2,1H3,(H,6,7)

InChIKey

NIZKVZYBUGUDTI-UHFFFAOYSA-N

Compound name

pent-3-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 617
Patents: 98.03678 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]+	99.044056	117.5
[M+Na]+	121.02600	127.4
[M-H]-	97.029504	116.5
[M+NH4]+	116.07060	137.9
[M+K]+	136.99994	126.1
[M+H-H2O]+	81.034040	107.8
[M+HCOO]-	143.03498	134.6
[M+CH3COO]-	157.05063	173.0
[M+Na-2H]-	119.01145	122.9
[M]+	98.036231	112.3
[M]-	98.037329	112.3

Literature stripe

literature stripe

Patent stripe

patents stripe