CID 2393435

2-chloro-n-(2-cyanoethyl)-n-(3,5-dimethylphenyl)acetamide

Structural Information

Molecular Formula
C13H15ClN2O
SMILES
CC1=CC(=CC(=C1)N(CCC#N)C(=O)CCl)C
InChI
InChI=1S/C13H15ClN2O/c1-10-6-11(2)8-12(7-10)16(5-3-4-15)13(17)9-14/h6-8H,3,5,9H2,1-2H3
InChIKey
BYWYEBONAMUZGE-UHFFFAOYSA-N
Compound name
2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

250.0873 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09458 157.6
[M+Na]+ 273.07652 167.5
[M-H]- 249.08002 161.9
[M+NH4]+ 268.12112 174.5
[M+K]+ 289.05046 163.2
[M+H-H2O]+ 233.08456 145.5
[M+HCOO]- 295.08550 174.0
[M+CH3COO]- 309.10115 210.6
[M+Na-2H]- 271.06197 159.8
[M]+ 250.08675 156.7
[M]- 250.08785 156.7
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