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]+ 309.08046 168.8
[M+Na]+ 331.06240 181.7
[M-H]- 307.06590 173.5
[M+NH4]+ 326.10700 182.9
[M+K]+ 347.03634 174.9
[M+H-H2O]+ 291.07044 159.9
[M+HCOO]- 353.07138 183.6
[M+CH3COO]- 367.08703 180.5
[M+Na-2H]- 329.04785 173.7
[M]+ 308.07263 174.1
[M]- 308.07373 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