CID 65163

Cis-aconitic anhydride

Structural Information

Molecular Formula

C₆H₄O₅

SMILES

C1=C(C(=O)OC1=O)CC(=O)O

InChI

InChI=1S/C6H4O5/c7-4(8)1-3-2-5(9)11-6(3)10/h2H,1H2,(H,7,8)

InChIKey

GVJRTUUUJYMTNQ-UHFFFAOYSA-N

Compound name

2-(2,5-dioxofuran-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 20
References: 4128
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	127.8
[M+Na]+	178.99509	137.4
[M+NH4]+	174.03969	133.8
[M+K]+	194.96903	136.7
[M-H]-	154.99859	127.5
[M+Na-2H]-	176.98054	130.0
[M]+	156.00532	128.6
[M]-	156.00642	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe