CID 85840195

54542-30-2

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

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

InChI

InChI=1S/C8H12O2/c1-4-7(3)6-8(9)10-5-2/h1,5-6H2,2-3H3

InChIKey

OUNZRXDRIHVYGJ-UHFFFAOYSA-N

Compound name

ethyl 3-methylpenta-3,4-dienoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 140.08372 Da
Monoisotopic Mass: 1.5
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]+	141.09100	129.9
[M+Na]+	163.07294	137.0
[M-H]-	139.07644	130.3
[M+NH4]+	158.11754	151.7
[M+K]+	179.04688	136.3
[M+H-H2O]+	123.08098	125.5
[M+HCOO]-	185.08192	152.3
[M+CH3COO]-	199.09757	174.8
[M+Na-2H]-	161.05839	133.6
[M]+	140.08317	131.4
[M]-	140.08427	131.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe