CID 5281932

(2e)-2-(methoxycarbonylmethyl)but-2-enedioate(2-)

Structural Information

Molecular Formula

C₇H₈O₆

SMILES

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

InChI

InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+

InChIKey

MRNZYUAGJLJQAM-DUXPYHPUSA-N

Compound name

(E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 188.03209 Da
Monoisotopic Mass: -0.6
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]+	189.039366	135.9
[M+Na]+	211.021308	142.0
[M-H]-	187.024814	133.5
[M+NH4]+	206.065913	153.6
[M+K]+	226.995248	142.2
[M+H-H2O]+	171.029350	131.3
[M+HCOO]-	233.030291	154.6
[M+CH3COO]-	247.045941	175.9
[M+Na-2H]-	209.006756	136.7
[M]+	188.03154142	136.9
[M]-	188.03263858	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe