CID 525

Malic acid

Structural Information

Molecular Formula

C₄H₆O₅

SMILES

C(C(C(=O)O)O)C(=O)O

InChI

InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)

InChIKey

BJEPYKJPYRNKOW-UHFFFAOYSA-N

Compound name

2-hydroxybutanedioic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 6405
References: 154170
Patents: 134.02153 Da
Monoisotopic Mass: -1.3
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]+	135.028806	123.6
[M+Na]+	157.010748	130.1
[M-H]-	133.014254	120.1
[M+NH4]+	152.055353	142.9
[M+K]+	172.984688	130.2
[M+H-H2O]+	117.018790	119.6
[M+HCOO]-	179.019731	142.1
[M+CH3COO]-	193.035381	164.4
[M+Na-2H]-	154.996196	126.4
[M]+	134.02098142	122.3
[M]-	134.02207858	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe