CID 505168

3-[(3-benzo[1,2,4]triazin-3-yl-3-oxo-propionyl)-(3,4-dichloro-benzyl)-amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C26H21Cl2N5O3
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC4=CC=CC=C4N=N3
InChI
InChI=1S/C26H21Cl2N5O3/c1-32(2)26(36)17-6-5-7-18(13-17)33(15-16-10-11-19(27)20(28)12-16)24(35)14-23(34)25-29-21-8-3-4-9-22(21)30-31-25/h3-13H,14-15H2,1-2H3
InChIKey
LPHPKBXUZXSUCU-UHFFFAOYSA-N
Compound name
3-[[3-(1,2,4-benzotriazin-3-yl)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methyl]amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.1022 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.10948 216.7
[M+Na]+ 544.09142 222.8
[M-H]- 520.09492 224.6
[M+NH4]+ 539.13602 220.6
[M+K]+ 560.06536 217.5
[M+H-H2O]+ 504.09946 204.2
[M+HCOO]- 566.10040 225.3
[M+CH3COO]- 580.11605 252.0
[M+Na-2H]- 542.07687 217.7
[M]+ 521.10165 224.3
[M]- 521.10275 224.3
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.