CID 4962012

2-chloro-n-[3-cyano-1-(4-fluorobenzyl)-4,5-dimethyl-1h-pyrrol-2-yl]acetamide

Structural Information

Molecular Formula
C16H15ClFN3O
SMILES
CC1=C(N(C(=C1C#N)NC(=O)CCl)CC2=CC=C(C=C2)F)C
InChI
InChI=1S/C16H15ClFN3O/c1-10-11(2)21(9-12-3-5-13(18)6-4-12)16(14(10)8-19)20-15(22)7-17/h3-6H,7,9H2,1-2H3,(H,20,22)
InChIKey
MIGWOHWMEGTJLT-UHFFFAOYSA-N
Compound name
2-chloro-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

319.08878 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09606 173.3
[M+Na]+ 342.07800 185.0
[M-H]- 318.08150 176.6
[M+NH4]+ 337.12260 187.5
[M+K]+ 358.05194 177.8
[M+H-H2O]+ 302.08604 158.6
[M+HCOO]- 364.08698 187.8
[M+CH3COO]- 378.10263 219.4
[M+Na-2H]- 340.06345 172.1
[M]+ 319.08823 170.8
[M]- 319.08933 170.8
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.