CID 70660

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

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

387
Patents

215.05824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.065516 143.1
[M+Na]+ 238.047458 152.7
[M-H]- 214.050964 149.4
[M+NH4]+ 233.092063 162.2
[M+K]+ 254.021398 149.9
[M+H-H2O]+ 198.055500 136.4
[M+HCOO]- 260.056441 166.5
[M+CH3COO]- 274.072091 186.8
[M+Na-2H]- 236.032906 145.6
[M]+ 215.05769142 144.2
[M]- 215.05878858 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