CID 75110

Itaconic anhydride

Structural Information

Molecular Formula

C₅H₄O₃

SMILES

C=C1CC(=O)OC1=O

InChI

InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h1-2H2

InChIKey

OFNISBHGPNMTMS-UHFFFAOYSA-N

Compound name

3-methylideneoxolane-2,5-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 8
References: 115574
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]+	113.023321	114.8
[M+Na]+	135.005263	124.5
[M-H]-	111.008769	119.7
[M+NH4]+	130.049868	138.3
[M+K]+	150.979203	124.8
[M+H-H2O]+	95.013305	111.0
[M+HCOO]-	157.014246	138.8
[M+CH3COO]-	171.029896	165.7
[M+Na-2H]-	132.990711	120.9
[M]+	112.01549642	114.7
[M]-	112.01659358	114.7

Literature stripe

literature stripe

Patent stripe

patents stripe