CID 637568

Dimethyl fumarate

Structural Information

Molecular Formula

C₆H₈O₄

SMILES

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

InChI

InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+

InChIKey

LDCRTTXIJACKKU-ONEGZZNKSA-N

Compound name

dimethyl (E)-but-2-enedioate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1303
References: 74104
Patents: 144.04225 Da
Monoisotopic Mass: 0.7
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]+	145.04953	126.4
[M+Na]+	167.03147	134.3
[M-H]-	143.03497	127.0
[M+NH4]+	162.07607	148.0
[M+K]+	183.00541	135.1
[M+H-H2O]+	127.03951	121.9
[M+HCOO]-	189.04045	149.9
[M+CH3COO]-	203.05610	172.0
[M+Na-2H]-	165.01692	131.2
[M]+	144.04170	130.0
[M]-	144.04280	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe