CID 4266226

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

Structural Information

Molecular Formula
C9H8Cl3NO2
SMILES
CC(=O)C1=CN(C(=C1)C(=O)C(Cl)(Cl)Cl)C
InChI
InChI=1S/C9H8Cl3NO2/c1-5(14)6-3-7(13(2)4-6)8(15)9(10,11)12/h3-4H,1-2H3
InChIKey
GZQIPVIARZLFFG-UHFFFAOYSA-N
Compound name
1-(4-acetyl-1-methylpyrrol-2-yl)-2,2,2-trichloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.96207 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.96935 152.7
[M+Na]+ 289.95129 163.1
[M-H]- 265.95479 154.1
[M+NH4]+ 284.99589 171.1
[M+K]+ 305.92523 158.0
[M+H-H2O]+ 249.95933 149.0
[M+HCOO]- 311.96027 158.7
[M+CH3COO]- 325.97592 193.7
[M+Na-2H]- 287.93674 153.4
[M]+ 266.96152 156.7
[M]- 266.96262 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.