CID 11126261

4-methylhexa-2,4-dienoic acid

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

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

InChI

InChI=1S/C7H10O2/c1-3-6(2)4-5-7(8)9/h3-5H,1-2H3,(H,8,9)/b5-4+,6-3+

InChIKey

QAJOHPAPIABXTF-UTTVJGTNSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 126.06808 Da
Monoisotopic Mass: 1.9
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]+	127.075356	126.3
[M+Na]+	149.057298	133.4
[M-H]-	125.060804	125.4
[M+NH4]+	144.101903	147.9
[M+K]+	165.031238	132.0
[M+H-H2O]+	109.065340	122.4
[M+HCOO]-	171.066281	147.5
[M+CH3COO]-	185.081931	169.0
[M+Na-2H]-	147.042746	130.0
[M]+	126.06753142	125.5
[M]-	126.06862858	125.5

Literature stripe

literature stripe

Patent stripe

patents stripe