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 173.2
[M+Na]+ 324.08740 184.3
[M-H]- 300.09090 177.5
[M+NH4]+ 319.13200 187.9
[M+K]+ 340.06134 177.2
[M+H-H2O]+ 284.09544 159.1
[M+HCOO]- 346.09638 188.6
[M+CH3COO]- 360.11203 215.9
[M+Na-2H]- 322.07285 173.0
[M]+ 301.09763 171.3
[M]- 301.09873 171.3
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.