CID 91251

2-butenal, 2-[(acetyloxy)methyl]-

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

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

InChI

InChI=1S/C7H10O3/c1-3-7(4-8)5-10-6(2)9/h3-4H,5H2,1-2H3

InChIKey

SPMALVQSPLOCPK-UHFFFAOYSA-N

Compound name

2-formylbut-2-enyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 142.06299 Da
Monoisotopic Mass: 0.2
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]+	143.07027	128.2
[M+Na]+	165.05221	135.6
[M-H]-	141.05571	128.7
[M+NH4]+	160.09681	149.8
[M+K]+	181.02615	135.7
[M+H-H2O]+	125.06025	123.8
[M+HCOO]-	187.06119	151.1
[M+CH3COO]-	201.07684	173.7
[M+Na-2H]-	163.03766	132.4
[M]+	142.06244	130.7
[M]-	142.06354	130.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe