CID 505268

N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-n-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide

Structural Information

Molecular Formula
C24H23Cl2N5O3
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)C(=O)N4CCCC4
InChI
InChI=1S/C24H23Cl2N5O3/c1-15-27-23(29-28-15)21(32)13-22(33)31(14-16-4-9-19(25)20(26)12-16)18-7-5-17(6-8-18)24(34)30-10-2-3-11-30/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,27,28,29)
InChIKey
PUSPLRMLLZYKHQ-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.1178 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.12508 213.6
[M+Na]+ 522.10702 218.5
[M-H]- 498.11052 221.0
[M+NH4]+ 517.15162 218.7
[M+K]+ 538.08096 212.1
[M+H-H2O]+ 482.11506 201.9
[M+HCOO]- 544.11600 219.1
[M+CH3COO]- 558.13165 219.7
[M+Na-2H]- 520.09247 206.5
[M]+ 499.11725 216.0
[M]- 499.11835 216.0
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.