CID 3071249

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

Structural Information

Molecular Formula
C16H12N4OS
SMILES
CS(=O)C1=NN=C2N1N=C(C3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C16H12N4OS/c1-22(21)16-18-17-15-13-10-6-5-9-12(13)14(19-20(15)16)11-7-3-2-4-8-11/h2-10H,1H3
InChIKey
QWLQHMCKQKUIAX-UHFFFAOYSA-N
Compound name
3-methylsulfinyl-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

308.07318 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.080456 168.8
[M+Na]+ 331.062398 181.7
[M-H]- 307.065904 173.5
[M+NH4]+ 326.107003 182.9
[M+K]+ 347.036338 174.9
[M+H-H2O]+ 291.070440 159.9
[M+HCOO]- 353.071381 183.6
[M+CH3COO]- 367.087031 180.5
[M+Na-2H]- 329.047846 173.7
[M]+ 308.07263142 174.1
[M]- 308.07372858 174.1
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