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 159.0
[M+Na]+ 273.07652 167.8
[M-H]- 249.08002 163.0
[M+NH4]+ 268.12112 175.5
[M+K]+ 289.05046 163.9
[M+H-H2O]+ 233.08456 146.7
[M+HCOO]- 295.08550 174.5
[M+CH3COO]- 309.10115 210.3
[M+Na-2H]- 271.06197 160.6
[M]+ 250.08675 157.2
[M]- 250.08785 157.2
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.