CID 70660

1082-85-5

Structural Information

Molecular Formula

C₁₂H₉NO₃

SMILES

CC(=O)C1=CC=C(C=C1)N2C(=O)C=CC2=O

InChI

InChI=1S/C12H9NO3/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(13)16/h2-7H,1H3

InChIKey

ISGBKWSEHGAUNF-UHFFFAOYSA-N

Compound name

1-(4-acetylphenyl)pyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 481
Patents: 215.05824 Da
Monoisotopic Mass: 0.8
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]+	216.06552	145.9
[M+Na]+	238.04746	158.6
[M+NH4]+	233.09206	153.1
[M+K]+	254.02140	154.9
[M-H]-	214.05096	147.8
[M+Na-2H]-	236.03291	152.2
[M]+	215.05769	148.0
[M]-	215.05879	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe