CID 505258

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

Structural Information

Molecular Formula
C22H22ClN5O3
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC(=CC=C2)Cl)C3=CC=CC(=C3)C(=O)N(C)C
InChI
InChI=1S/C22H22ClN5O3/c1-14-24-21(26-25-14)19(29)12-20(30)28(13-15-6-4-8-17(23)10-15)18-9-5-7-16(11-18)22(31)27(2)3/h4-11H,12-13H2,1-3H3,(H,24,25,26)
InChIKey
FPXZBJCYTZKTIN-UHFFFAOYSA-N
Compound name
3-[(3-chlorophenyl)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

439.1411 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.14838 202.4
[M+Na]+ 462.13032 207.6
[M-H]- 438.13382 210.0
[M+NH4]+ 457.17492 209.6
[M+K]+ 478.10426 203.3
[M+H-H2O]+ 422.13836 191.3
[M+HCOO]- 484.13930 217.5
[M+CH3COO]- 498.15495 235.8
[M+Na-2H]- 460.11577 200.2
[M]+ 439.14055 207.1
[M]- 439.14165 207.1
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.