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]+ 237.07892 155.6
[M+Na]+ 259.06086 164.0
[M-H]- 235.06436 159.4
[M+NH4]+ 254.10546 172.3
[M+K]+ 275.03480 160.1
[M+H-H2O]+ 219.06890 143.1
[M+HCOO]- 281.06984 171.4
[M+CH3COO]- 295.08549 206.6
[M+Na-2H]- 257.04631 158.2
[M]+ 236.07109 153.1
[M]- 236.07219 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