CID 5282706

3-pentenoic acid

Structural Information

Molecular Formula

C₅H₈O₂

SMILES

C/C=C/CC(=O)O

InChI

InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+

InChIKey

UIUWNILCHFBLEQ-NSCUHMNNSA-N

Compound name

(E)-pent-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 3690
Patents: 100.05243 Da
Monoisotopic Mass: 0.8
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]+	101.05971	118.3
[M+Na]+	123.04165	126.0
[M-H]-	99.045154	117.6
[M+NH4]+	118.08625	141.0
[M+K]+	139.01559	125.4
[M+H-H2O]+	83.049690	114.5
[M+HCOO]-	145.05063	140.9
[M+CH3COO]-	159.06628	163.7
[M+Na-2H]-	121.02710	124.3
[M]+	100.05188	118.1
[M]-	100.05298	118.1

Literature stripe

literature stripe

Patent stripe

patents stripe