CID 20061854

1-methyl-5-(trichloroacetyl)-1h-pyrrole-3-carbonitrile

Structural Information

Molecular Formula
C8H5Cl3N2O
SMILES
CN1C=C(C=C1C(=O)C(Cl)(Cl)Cl)C#N
InChI
InChI=1S/C8H5Cl3N2O/c1-13-4-5(3-12)2-6(13)7(14)8(9,10)11/h2,4H,1H3
InChIKey
AVCQHFRVCBHISQ-UHFFFAOYSA-N
Compound name
1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

249.94675 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.95403 154.6
[M+Na]+ 272.93597 167.2
[M-H]- 248.93947 155.5
[M+NH4]+ 267.98057 171.7
[M+K]+ 288.90991 161.0
[M+H-H2O]+ 232.94401 144.0
[M+HCOO]- 294.94495 159.3
[M+CH3COO]- 308.96060 201.2
[M+Na-2H]- 270.92142 156.0
[M]+ 249.94620 152.6
[M]- 249.94730 152.6
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