CID 24801881

Trans-aconitic anhydride

Structural Information

Molecular Formula

C₆H₄O₅

SMILES

C1C(=CC(=O)OC1=O)C(=O)O

InChI

InChI=1S/C6H4O5/c7-4-1-3(6(9)10)2-5(8)11-4/h1H,2H2,(H,9,10)

InChIKey

UNCRKEZQEKKGQX-UHFFFAOYSA-N

Compound name

2,6-dioxo-3H-pyran-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 156.00587 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]+	157.01315	123.6
[M+Na]+	178.99509	132.2
[M-H]-	154.99859	127.2
[M+NH4]+	174.03969	142.6
[M+K]+	194.96903	132.8
[M+H-H2O]+	139.00313	118.8
[M+HCOO]-	201.00407	144.6
[M+CH3COO]-	215.01972	171.4
[M+Na-2H]-	176.98054	129.7
[M]+	156.00532	123.7
[M]-	156.00642	123.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe