CID 13480543

7-chloro-5-(2-chlorophenyl)-1-(2-phenylethyl)-(1,2,4)triazolo(4,3-a)quinazoline

Structural Information

Molecular Formula
C23H16Cl2N4
SMILES
C1=CC=C(C=C1)CCC2=NN=C3N2C4=C(C=C(C=C4)Cl)C(=N3)C5=CC=CC=C5Cl
InChI
InChI=1S/C23H16Cl2N4/c24-16-11-12-20-18(14-16)22(17-8-4-5-9-19(17)25)26-23-28-27-21(29(20)23)13-10-15-6-2-1-3-7-15/h1-9,11-12,14H,10,13H2
InChIKey
MGLZTTFEAKDFKI-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-chlorophenyl)-1-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.0752 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.08248 199.5
[M+Na]+ 441.06442 212.2
[M-H]- 417.06792 205.0
[M+NH4]+ 436.10902 209.1
[M+K]+ 457.03836 201.4
[M+H-H2O]+ 401.07246 186.4
[M+HCOO]- 463.07340 207.6
[M+CH3COO]- 477.08905 208.3
[M+Na-2H]- 439.04987 202.9
[M]+ 418.07465 205.4
[M]- 418.07575 205.4
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.