CID 12012

Citraconic anhydride

Structural Information

Molecular Formula

C₅H₄O₃

SMILES

CC1=CC(=O)OC1=O

InChI

InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h2H,1H3

InChIKey

AYKYXWQEBUNJCN-UHFFFAOYSA-N

Compound name

3-methylfuran-2,5-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 117
References: 74947
Patents: 112.016045 Da
Monoisotopic Mass: 0.2
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]+	113.02332	114.1
[M+Na]+	135.00526	124.5
[M-H]-	111.00877	119.3
[M+NH4]+	130.04987	137.7
[M+K]+	150.97920	125.3
[M+H-H2O]+	95.013305	110.2
[M+HCOO]-	157.01425	139.4
[M+CH3COO]-	171.02990	166.1
[M+Na-2H]-	132.99071	121.1
[M]+	112.01550	116.1
[M]-	112.01659	116.1

Literature stripe

literature stripe

Patent stripe

patents stripe