CID 3071240

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

Structural Information

Molecular Formula
C16H11ClN4
SMILES
CC1=NN=C2N1N=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C16H11ClN4/c1-10-18-19-16-13-8-7-12(17)9-14(13)15(20-21(10)16)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey
PJVWRMUQRMLWBF-UHFFFAOYSA-N
Compound name
8-chloro-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

294.06723 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.07451 167.4
[M+Na]+ 317.05645 181.2
[M-H]- 293.05995 171.4
[M+NH4]+ 312.10105 182.2
[M+K]+ 333.03039 172.8
[M+H-H2O]+ 277.06449 156.8
[M+HCOO]- 339.06543 182.3
[M+CH3COO]- 353.08108 179.3
[M+Na-2H]- 315.04190 174.3
[M]+ 294.06668 172.2
[M]- 294.06778 172.2
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