CID 505265

N-(3-cyano-phenyl)-n-(3,4-dichloro-benzyl)-3-(5-methyl-1h-[1,2,4]triazol-3-yl)-3-oxo-propionamide

Structural Information

Molecular Formula
C20H15Cl2N5O2
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=CC(=C3)C#N
InChI
InChI=1S/C20H15Cl2N5O2/c1-12-24-20(26-25-12)18(28)9-19(29)27(15-4-2-3-13(7-15)10-23)11-14-5-6-16(21)17(22)8-14/h2-8H,9,11H2,1H3,(H,24,25,26)
InChIKey
MSAWSDNQVHAVQF-UHFFFAOYSA-N
Compound name
N-(3-cyanophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.06027 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.06755 198.9
[M+Na]+ 450.04949 208.6
[M-H]- 426.05299 201.6
[M+NH4]+ 445.09409 205.5
[M+K]+ 466.02343 200.0
[M+H-H2O]+ 410.05753 181.6
[M+HCOO]- 472.05847 205.2
[M+CH3COO]- 486.07412 233.6
[M+Na-2H]- 448.03494 196.1
[M]+ 427.05972 197.2
[M]- 427.06082 197.2
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.