CID 505267

4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]-n-methyl-benzamide

Structural Information

Molecular Formula
C21H19Cl2N5O3
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)C(=O)NC
InChI
InChI=1S/C21H19Cl2N5O3/c1-12-25-20(27-26-12)18(29)10-19(30)28(11-13-3-8-16(22)17(23)9-13)15-6-4-14(5-7-15)21(31)24-2/h3-9H,10-11H2,1-2H3,(H,24,31)(H,25,26,27)
InChIKey
ZBXSFEHZGMMKEO-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.0865 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.09378 203.7
[M+Na]+ 482.07572 210.4
[M-H]- 458.07922 209.7
[M+NH4]+ 477.12032 210.4
[M+K]+ 498.04966 204.1
[M+H-H2O]+ 442.08376 193.5
[M+HCOO]- 504.08470 213.5
[M+CH3COO]- 518.10035 234.8
[M+Na-2H]- 480.06117 201.3
[M]+ 459.08595 208.6
[M]- 459.08705 208.6
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.