CID 22464

4-pentynoic acid

Structural Information

Molecular Formula

C₅H₆O₂

SMILES

C#CCCC(=O)O

InChI

InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)

InChIKey

MLBYLEUJXUBIJJ-UHFFFAOYSA-N

Compound name

pent-4-ynoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 16
References: 4006
Patents: 98.03678 Da
Monoisotopic Mass: 0.3
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	117.2
[M+Na]+	121.025998	127.0
[M-H]-	97.029504	116.2
[M+NH4]+	116.070603	137.5
[M+K]+	136.999938	125.7
[M+H-H2O]+	81.034040	107.5
[M+HCOO]-	143.034981	134.2
[M+CH3COO]-	157.050631	173.6
[M+Na-2H]-	119.011446	122.7
[M]+	98.03623142	112.0
[M]-	98.03732858	112.0

Literature stripe

literature stripe

Patent stripe

patents stripe