CID 5364747

5837-72-9

Structural Information

Molecular Formula

C₅H₆O₃

SMILES

COC(=O)/C=C/C=O

InChI

InChI=1S/C5H6O3/c1-8-5(7)3-2-4-6/h2-4H,1H3/b3-2+

InChIKey

CRBJVPSOOMDSPT-NSCUHMNNSA-N

Compound name

methyl (E)-4-oxobut-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 94
Patents: 114.03169 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]+	115.038966	118.6
[M+Na]+	137.020908	127.1
[M-H]-	113.024414	119.4
[M+NH4]+	132.065513	141.4
[M+K]+	152.994848	127.3
[M+H-H2O]+	97.028950	114.5
[M+HCOO]-	159.029891	143.2
[M+CH3COO]-	173.045541	166.8
[M+Na-2H]-	135.006356	125.3
[M]+	114.03114142	121.1
[M]-	114.03223858	121.1

Literature stripe

literature stripe

Patent stripe

patents stripe