CID 13355312

93590-96-6

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

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

InChI

InChI=1S/C6H8O2/c1-3-5(2)4-6(7)8/h1,4H2,2H3,(H,7,8)

InChIKey

ZZVNGHVCLCWWAD-UHFFFAOYSA-N

Compound name

3-methylpenta-3,4-dienoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 112.05243 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]+	113.05971	121.5
[M+Na]+	135.04165	128.8
[M-H]-	111.04515	120.7
[M+NH4]+	130.08625	143.5
[M+K]+	151.01559	127.7
[M+H-H2O]+	95.049690	117.6
[M+HCOO]-	157.05063	142.9
[M+CH3COO]-	171.06628	166.6
[M+Na-2H]-	133.02710	125.7
[M]+	112.05188	120.3
[M]-	112.05298	120.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe