CID 505191

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

Structural Information

Molecular Formula
C23H20Cl2N6O3
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=CC(=C3)C(=O)N(C)C)C#N
InChI
InChI=1S/C23H20Cl2N6O3/c1-13-27-22(29-28-13)20(32)10-21(33)31(12-14-4-5-18(24)19(25)8-14)17-7-15(11-26)6-16(9-17)23(34)30(2)3/h4-9H,10,12H2,1-3H3,(H,27,28,29)
InChIKey
QFFFHFUILZTEAM-UHFFFAOYSA-N
Compound name
3-cyano-5-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.09738 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.10466 216.2
[M+Na]+ 521.08660 224.2
[M-H]- 497.09010 220.4
[M+NH4]+ 516.13120 220.5
[M+K]+ 537.06054 217.7
[M+H-H2O]+ 481.09464 198.9
[M+HCOO]- 543.09558 222.6
[M+CH3COO]- 557.11123 251.1
[M+Na-2H]- 519.07205 210.8
[M]+ 498.09683 216.5
[M]- 498.09793 216.5
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.