CID 846249

1-(3-acetylphenyl)-2,5-dihydro-1h-pyrrole-2,5-dione

Structural Information

Molecular Formula
C12H9NO3
SMILES
CC(=O)C1=CC(=CC=C1)N2C(=O)C=CC2=O
InChI
InChI=1S/C12H9NO3/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(13)16/h2-7H,1H3
InChIKey
VXQUIPHDYFBTQJ-UHFFFAOYSA-N
Compound name
1-(3-acetylphenyl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

215.05824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.06552 143.1
[M+Na]+ 238.04746 152.7
[M-H]- 214.05096 149.4
[M+NH4]+ 233.09206 162.2
[M+K]+ 254.02140 149.9
[M+H-H2O]+ 198.05550 136.4
[M+HCOO]- 260.05644 166.5
[M+CH3COO]- 274.07209 186.8
[M+Na-2H]- 236.03291 145.6
[M]+ 215.05769 144.2
[M]- 215.05879 144.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe