CID 505202

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

Structural Information

Molecular Formula
C22H21Cl2N5O3
SMILES
CN1C=NC(=N1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=CC(=C3)C(=O)N(C)C
InChI
InChI=1S/C22H21Cl2N5O3/c1-27(2)22(32)15-5-4-6-16(10-15)29(12-14-7-8-17(23)18(24)9-14)20(31)11-19(30)21-25-13-28(3)26-21/h4-10,13H,11-12H2,1-3H3
InChIKey
BLGUIWYXMHTCAO-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-[3-(1-methyl-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

473.10214 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.10942 207.5
[M+Na]+ 496.09136 214.3
[M-H]- 472.09486 216.0
[M+NH4]+ 491.13596 214.9
[M+K]+ 512.06530 209.8
[M+H-H2O]+ 456.09940 196.6
[M+HCOO]- 518.10034 218.9
[M+CH3COO]- 532.11599 242.7
[M+Na-2H]- 494.07681 204.3
[M]+ 473.10159 215.7
[M]- 473.10269 215.7
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.