CID 642034

2,4-pentadienoic acid

Structural Information

Molecular Formula

C₅H₆O₂

SMILES

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

InChI

InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+

InChIKey

SDVVLIIVFBKBMG-ONEGZZNKSA-N

Compound name

(2E)-penta-2,4-dienoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 3672
Patents: 98.03678 Da
Monoisotopic Mass: 1.1
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	116.7
[M+Na]+	121.025998	124.7
[M-H]-	97.029504	116.0
[M+NH4]+	116.070603	139.4
[M+K]+	136.999938	123.4
[M+H-H2O]+	81.034040	113.0
[M+HCOO]-	143.034981	139.5
[M+CH3COO]-	157.050631	162.7
[M+Na-2H]-	119.011446	122.7
[M]+	98.03623142	115.8
[M]-	98.03732858	115.8

Literature stripe

literature stripe

Patent stripe

patents stripe