CID 4613903

68071-27-2

Structural Information

Molecular Formula

C₆H₈O₄

SMILES

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

InChI

InChI=1S/C6H8O4/c1-4(3-5(7)8)6(9)10-2/h1,3H2,2H3,(H,7,8)

InChIKey

KBFJHOCTSIMQKL-UHFFFAOYSA-N

Compound name

3-methoxycarbonylbut-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9796
Patents: 144.04225 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]+	145.049526	127.0
[M+Na]+	167.031468	134.1
[M-H]-	143.034974	126.2
[M+NH4]+	162.076073	147.6
[M+K]+	183.005408	134.4
[M+H-H2O]+	127.039510	122.7
[M+HCOO]-	189.040451	147.9
[M+CH3COO]-	203.056101	171.7
[M+Na-2H]-	165.016916	130.0
[M]+	144.04170142	128.1
[M]-	144.04279858	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe