CID 505156

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

Structural Information

Molecular Formula
C21H19Cl2N5O3
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=NN3
InChI
InChI=1S/C21H19Cl2N5O3/c1-27(2)21(31)14-4-3-5-15(9-14)28(11-13-6-7-16(22)17(23)8-13)19(30)10-18(29)20-24-12-25-26-20/h3-9,12H,10-11H2,1-2H3,(H,24,25,26)
InChIKey
LCJMXWJPVXDAKU-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.0865 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.09378 202.4
[M+Na]+ 482.07572 208.3
[M-H]- 458.07922 209.4
[M+NH4]+ 477.12032 209.4
[M+K]+ 498.04966 203.3
[M+H-H2O]+ 442.08376 191.8
[M+HCOO]- 504.08470 212.8
[M+CH3COO]- 518.10035 236.5
[M+Na-2H]- 480.06117 200.1
[M]+ 459.08595 208.2
[M]- 459.08705 208.2
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.