CID 2560451

N-(1-benzyl-3-cyano-4,5-dimethyl-1h-pyrrol-2-yl)-2-chloroacetamide

Structural Information

Molecular Formula
C16H16ClN3O
SMILES
CC1=C(N(C(=C1C#N)NC(=O)CCl)CC2=CC=CC=C2)C
InChI
InChI=1S/C16H16ClN3O/c1-11-12(2)20(10-13-6-4-3-5-7-13)16(14(11)9-18)19-15(21)8-17/h3-7H,8,10H2,1-2H3,(H,19,21)
InChIKey
USHZIIAOSVZCEC-UHFFFAOYSA-N
Compound name
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

301.09818 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.10546 168.0
[M+Na]+ 324.08740 180.5
[M+NH4]+ 319.13200 172.1
[M+K]+ 340.06134 171.6
[M-H]- 300.09090 163.9
[M+Na-2H]- 322.07285 171.8
[M]+ 301.09763 168.0
[M]- 301.09873 168.0
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.