CID 811

Itaconic acid

Structural Information

Molecular Formula

C₅H₆O₄

SMILES

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

InChI

InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

InChIKey

LVHBHZANLOWSRM-UHFFFAOYSA-N

Compound name

2-methylidenebutanedioic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 768
References: 59801
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	123.2
[M+Na]+	153.01583	130.1
[M-H]-	129.01933	121.1
[M+NH4]+	148.06043	143.5
[M+K]+	168.98977	129.8
[M+H-H2O]+	113.02387	119.3
[M+HCOO]-	175.02481	142.9
[M+CH3COO]-	189.04046	166.8
[M+Na-2H]-	151.00128	126.1
[M]+	130.02606	122.0
[M]-	130.02716	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe