CID 3071246

1,2,4-triazolo(3,4-a)phthalazine, 8-chloro-3-(3-chlorophenyl)-6-phenyl-

Structural Information

Molecular Formula
C21H12Cl2N4
SMILES
C1=CC=C(C=C1)C2=NN3C(=NN=C3C4=C2C=C(C=C4)Cl)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C21H12Cl2N4/c22-15-8-4-7-14(11-15)20-24-25-21-17-10-9-16(23)12-18(17)19(26-27(20)21)13-5-2-1-3-6-13/h1-12H
InChIKey
GWYZIZVRYCRCBW-UHFFFAOYSA-N
Compound name
8-chloro-3-(3-chlorophenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

390.0439 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.05118 190.8
[M+Na]+ 413.03312 204.4
[M-H]- 389.03662 196.6
[M+NH4]+ 408.07772 201.5
[M+K]+ 429.00706 194.0
[M+H-H2O]+ 373.04116 178.1
[M+HCOO]- 435.04210 199.6
[M+CH3COO]- 449.05775 200.5
[M+Na-2H]- 411.01857 195.3
[M]+ 390.04335 196.2
[M]- 390.04445 196.2
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

patents stripe