CID 505154

3-[(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
C22H21Cl2N5O3
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
InChI
InChI=1S/C22H21Cl2N5O3/c1-13-25-21(27-26-13)19(30)11-20(31)29(12-14-7-8-17(23)18(24)9-14)16-6-4-5-15(10-16)22(32)28(2)3/h4-10H,11-12H2,1-3H3,(H,25,26,27)
InChIKey
TVNIHYBGLZHFRK-UHFFFAOYSA-N
Compound name
3-[(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

473.10214 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.10942 207.1
[M+Na]+ 496.09136 213.5
[M-H]- 472.09486 214.3
[M+NH4]+ 491.13596 213.9
[M+K]+ 512.06530 208.4
[M+H-H2O]+ 456.09940 196.7
[M+HCOO]- 518.10034 217.1
[M+CH3COO]- 532.11599 240.6
[M+Na-2H]- 494.07681 203.6
[M]+ 473.10159 213.6
[M]- 473.10269 213.6
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.