CID 505171

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

Structural Information

Molecular Formula
C23H23Cl2N5O3
SMILES
CCN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NNC(=N3)C
InChI
InChI=1S/C23H23Cl2N5O3/c1-4-29(3)23(33)16-6-5-7-17(11-16)30(13-15-8-9-18(24)19(25)10-15)21(32)12-20(31)22-26-14(2)27-28-22/h5-11H,4,12-13H2,1-3H3,(H,26,27,28)
InChIKey
QRJDKQKPMUVBBL-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-ethyl-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.1178 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.12508 211.5
[M+Na]+ 510.10702 217.4
[M-H]- 486.11052 218.5
[M+NH4]+ 505.15162 217.6
[M+K]+ 526.08096 212.1
[M+H-H2O]+ 470.11506 200.9
[M+HCOO]- 532.11600 221.2
[M+CH3COO]- 546.13165 243.4
[M+Na-2H]- 508.09247 207.5
[M]+ 487.11725 218.3
[M]- 487.11835 218.3
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.