CID 705252

2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1h-pyrrol-3-yl]ethan-1-one

Structural Information

Molecular Formula
C14H12Cl2FNO
SMILES
CC1=CC(=C(N1C2=CC(=C(C=C2)F)Cl)C)C(=O)CCl
InChI
InChI=1S/C14H12Cl2FNO/c1-8-5-11(14(19)7-15)9(2)18(8)10-3-4-13(17)12(16)6-10/h3-6H,7H2,1-2H3
InChIKey
XHERGMMKGRYSNC-UHFFFAOYSA-N
Compound name
2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.02798 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.03526 162.2
[M+Na]+ 322.01720 174.4
[M-H]- 298.02070 166.5
[M+NH4]+ 317.06180 180.0
[M+K]+ 337.99114 167.3
[M+H-H2O]+ 282.02524 155.5
[M+HCOO]- 344.02618 174.5
[M+CH3COO]- 358.04183 203.1
[M+Na-2H]- 320.00265 161.1
[M]+ 299.02743 166.7
[M]- 299.02853 166.7
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

No patent data available for this compound.