CID 505218

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

Structural Information

Molecular Formula
C23H21ClN6O3
SMILES
CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC(=CC=C2)Cl)C3=CC(=CC(=C3)C(=O)N(C)C)C#N
InChI
InChI=1S/C23H21ClN6O3/c1-14-26-22(28-27-14)20(31)11-21(32)30(13-15-5-4-6-18(24)8-15)19-9-16(12-25)7-17(10-19)23(33)29(2)3/h4-10H,11,13H2,1-3H3,(H,26,27,28)
InChIKey
UIIIGKKICJBTIS-UHFFFAOYSA-N
Compound name
3-[(3-chlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-5-cyano-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.13635 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.14363 211.9
[M+Na]+ 487.12557 218.6
[M-H]- 463.12907 216.2
[M+NH4]+ 482.17017 216.5
[M+K]+ 503.09951 213.0
[M+H-H2O]+ 447.13361 193.6
[M+HCOO]- 509.13455 222.6
[M+CH3COO]- 523.15020 247.0
[M+Na-2H]- 485.11102 207.5
[M]+ 464.13580 210.3
[M]- 464.13690 210.3
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.