CID 3071244

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

Structural Information

Molecular Formula
C17H13ClN4O
SMILES
CCOC1=NN=C2N1N=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C17H13ClN4O/c1-2-23-17-20-19-16-13-9-8-12(18)10-14(13)15(21-22(16)17)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKey
VEUOZDOMYGKJBP-UHFFFAOYSA-N
Compound name
8-chloro-3-ethoxy-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

324.0778 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08508 174.6
[M+Na]+ 347.06702 187.7
[M-H]- 323.07052 178.5
[M+NH4]+ 342.11162 188.1
[M+K]+ 363.04096 179.9
[M+H-H2O]+ 307.07506 163.7
[M+HCOO]- 369.07600 189.3
[M+CH3COO]- 383.09165 185.9
[M+Na-2H]- 345.05247 181.0
[M]+ 324.07725 181.1
[M]- 324.07835 181.1
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