CID 3832680

2-chloro-n-(2-cyanoethyl)-n-phenylpropanamide

Structural Information

Molecular Formula
C12H13ClN2O
SMILES
CC(C(=O)N(CCC#N)C1=CC=CC=C1)Cl
InChI
InChI=1S/C12H13ClN2O/c1-10(13)12(16)15(9-5-8-14)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9H2,1H3
InChIKey
YCNHVRZRJLTKBX-UHFFFAOYSA-N
Compound name
2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

236.07164 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.078916 155.6
[M+Na]+ 259.060858 164.0
[M-H]- 235.064364 159.4
[M+NH4]+ 254.105463 172.3
[M+K]+ 275.034798 160.1
[M+H-H2O]+ 219.068900 143.1
[M+HCOO]- 281.069841 171.4
[M+CH3COO]- 295.085491 206.6
[M+Na-2H]- 257.046306 158.2
[M]+ 236.07109142 153.1
[M]- 236.07218858 153.1
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

patents stripe