CID 5369209

Monomethyl fumarate

Structural Information

Molecular Formula

C₅H₆O₄

SMILES

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

InChI

InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+

InChIKey

NKHAVTQWNUWKEO-NSCUHMNNSA-N

Compound name

(E)-4-methoxy-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 36
References: 41588
Patents: 130.02661 Da
Monoisotopic Mass: 0.4
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]+	131.033886	122.6
[M+Na]+	153.015828	130.3
[M-H]-	129.019334	121.9
[M+NH4]+	148.060433	143.9
[M+K]+	168.989768	130.5
[M+H-H2O]+	113.023870	118.5
[M+HCOO]-	175.024811	144.9
[M+CH3COO]-	189.040461	167.0
[M+Na-2H]-	151.001276	127.3
[M]+	130.02606142	123.9
[M]-	130.02715858	123.9

Literature stripe

literature stripe

Patent stripe

patents stripe