CID 4962012

852400-31-8

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]+ 320.096056 173.3
[M+Na]+ 342.077998 185.0
[M-H]- 318.081504 176.6
[M+NH4]+ 337.122603 187.5
[M+K]+ 358.051938 177.8
[M+H-H2O]+ 302.086040 158.6
[M+HCOO]- 364.086981 187.8
[M+CH3COO]- 378.102631 219.4
[M+Na-2H]- 340.063446 172.1
[M]+ 319.08823142 170.8
[M]- 319.08932858 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.