CID 5090739

90784-58-0

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

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

InChI

InChI=1S/C7H10O3/c1-4-6(8)5(2)7(9)10-3/h4-5H,1H2,2-3H3

InChIKey

BPIVHRHASJAQFZ-UHFFFAOYSA-N

Compound name

methyl 2-methyl-3-oxopent-4-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 142.06299 Da
Monoisotopic Mass: 1.1
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]+	143.070266	127.8
[M+Na]+	165.052208	135.0
[M-H]-	141.055714	128.4
[M+NH4]+	160.096813	149.3
[M+K]+	181.026148	135.5
[M+H-H2O]+	125.060250	123.5
[M+HCOO]-	187.061191	149.7
[M+CH3COO]-	201.076841	175.3
[M+Na-2H]-	163.037656	130.9
[M]+	142.06244142	129.8
[M]-	142.06353858	129.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe