CID 6001087

1515-75-9

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

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

InChI

InChI=1S/C6H8O2/c1-3-4-5-6(7)8-2/h3-5H,1H2,2H3/b5-4+

InChIKey

LJDLNNZTQJVBNJ-SNAWJCMRSA-N

Compound name

methyl (2E)-penta-2,4-dienoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 202
Patents: 112.05243 Da
Monoisotopic Mass: 1.4
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]+	113.059706	120.4
[M+Na]+	135.041648	128.5
[M-H]-	111.045154	121.0
[M+NH4]+	130.086253	143.4
[M+K]+	151.015588	128.0
[M+H-H2O]+	95.049690	116.4
[M+HCOO]-	157.050631	144.4
[M+CH3COO]-	171.066281	167.8
[M+Na-2H]-	133.027096	126.5
[M]+	112.05188142	121.8
[M]-	112.05297858	121.8

Literature stripe

literature stripe

Patent stripe

patents stripe