CID 3071237

1,2,4-triazolo(3,4-a)phthalazine, 6-(ethylsulfonyl)-3-phenyl-

Structural Information

Molecular Formula
C17H14N4O2S
SMILES
CCS(=O)(=O)C1=NN2C(=NN=C2C3=CC=CC=C31)C4=CC=CC=C4
InChI
InChI=1S/C17H14N4O2S/c1-2-24(22,23)17-14-11-7-6-10-13(14)16-19-18-15(21(16)20-17)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKey
SEGVECWKBMDZJR-UHFFFAOYSA-N
Compound name
6-ethylsulfonyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

338.08374 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.09102 179.9
[M+Na]+ 361.07296 192.9
[M-H]- 337.07646 184.6
[M+NH4]+ 356.11756 192.7
[M+K]+ 377.04690 186.0
[M+H-H2O]+ 321.08100 171.0
[M+HCOO]- 383.08194 193.9
[M+CH3COO]- 397.09759 191.0
[M+Na-2H]- 359.05841 186.1
[M]+ 338.08319 186.0
[M]- 338.08429 186.0
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