CID 66545188

1-(4-acetyl-5-nitro-1h-pyrrol-2-yl)-2,2,2-trichloroethan-1-one

Structural Information

Molecular Formula
C8H5Cl3N2O4
SMILES
CC(=O)C1=C(NC(=C1)C(=O)C(Cl)(Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H5Cl3N2O4/c1-3(14)4-2-5(6(15)8(9,10)11)12-7(4)13(16)17/h2,12H,1H3
InChIKey
YIGNPSISZDSTRS-UHFFFAOYSA-N
Compound name
1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

297.9315 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.93878 159.1
[M+Na]+ 320.92072 167.0
[M-H]- 296.92422 158.9
[M+NH4]+ 315.96532 174.3
[M+K]+ 336.89466 158.6
[M+H-H2O]+ 280.92876 160.6
[M+HCOO]- 342.92970 165.1
[M+CH3COO]- 356.94535 188.9
[M+Na-2H]- 318.90617 161.5
[M]+ 297.93095 159.7
[M]- 297.93205 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe