CID 12005198

2-chloro-n-(2-cyanoethyl)-n-(3,4-dimethylphenyl)acetamide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

6
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

literature stripe

Patent stripe

patents stripe