CID 505329

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

Structural Information

Molecular Formula
C20H17Cl2N5O3
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC(=CC=C2)Cl)C3=CC(=C(C=C3)C(=O)N)Cl
InChI
InChI=1S/C20H17Cl2N5O3/c1-11-24-20(26-25-11)17(28)9-18(29)27(10-12-3-2-4-13(21)7-12)14-5-6-15(19(23)30)16(22)8-14/h2-8H,9-10H2,1H3,(H2,23,30)(H,24,25,26)
InChIKey
KRCMZCZMLCJLIE-UHFFFAOYSA-N
Compound name
2-chloro-4-[(3-chlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.07083 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.07811 199.4
[M+Na]+ 468.06005 206.4
[M-H]- 444.06355 205.0
[M+NH4]+ 463.10465 206.3
[M+K]+ 484.03399 200.1
[M+H-H2O]+ 428.06809 189.5
[M+HCOO]- 490.06903 208.9
[M+CH3COO]- 504.08468 232.1
[M+Na-2H]- 466.04550 196.4
[M]+ 445.07028 203.0
[M]- 445.07138 203.0
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.