CID 638129

Mesaconic acid

Structural Information

Molecular Formula

C₅H₆O₄

SMILES

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

InChI

InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+

InChIKey

HNEGQIOMVPPMNR-NSCUHMNNSA-N

Compound name

(E)-2-methylbut-2-enedioic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 87
References: 61984
Patents: 130.02661 Da
Monoisotopic Mass: -0.1
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]+	131.03389	125.4
[M+Na]+	153.01583	133.3
[M+NH4]+	148.06043	130.7
[M+K]+	168.98977	131.5
[M-H]-	129.01933	121.5
[M+Na-2H]-	151.00128	126.2
[M]+	130.02606	124.8
[M]-	130.02716	124.8

Literature stripe

literature stripe

Patent stripe

patents stripe