CID 7131245

2,2,2-trichloro-1-[4-(2-chloroacetyl)-1h-pyrrol-2-yl]ethan-1-one

Structural Information

Molecular Formula
C8H5Cl4NO2
SMILES
C1=C(NC=C1C(=O)CCl)C(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C8H5Cl4NO2/c9-2-6(14)4-1-5(13-3-4)7(15)8(10,11)12/h1,3,13H,2H2
InChIKey
UBIRILZFSIUJRI-UHFFFAOYSA-N
Compound name
2,2,2-trichloro-1-[4-(2-chloroacetyl)-1H-pyrrol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.90744 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.91472 156.4
[M+Na]+ 309.89666 165.1
[M-H]- 285.90016 154.7
[M+NH4]+ 304.94126 172.3
[M+K]+ 325.87060 159.0
[M+H-H2O]+ 269.90470 152.9
[M+HCOO]- 331.90564 155.6
[M+CH3COO]- 345.92129 193.3
[M+Na-2H]- 307.88211 156.2
[M]+ 286.90689 156.7
[M]- 286.90799 156.7
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

No patent data available for this compound.