CID 45791360

2-chloro-n-(2-cyanoethyl)-n-(4-methylphenyl)propanamide

Structural Information

Molecular Formula
C13H15ClN2O
SMILES
CC1=CC=C(C=C1)N(CCC#N)C(=O)C(C)Cl
InChI
InChI=1S/C13H15ClN2O/c1-10-4-6-12(7-5-10)16(9-3-8-15)13(17)11(2)14/h4-7,11H,3,9H2,1-2H3
InChIKey
LLQFEJOMMQSNKE-UHFFFAOYSA-N
Compound name
2-chloro-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0873 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09458 155.5
[M+Na]+ 273.07652 166.8
[M+NH4]+ 268.12112 160.1
[M+K]+ 289.05046 157.4
[M-H]- 249.08002 150.6
[M+Na-2H]- 271.06197 158.9
[M]+ 250.08675 155.1
[M]- 250.08785 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.