CID 3071248

87540-84-9

Structural Information

Molecular Formula
C16H12N4S
SMILES
CSC1=NN=C2N1N=C(C3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C16H12N4S/c1-21-16-18-17-15-13-10-6-5-9-12(13)14(19-20(15)16)11-7-3-2-4-8-11/h2-10H,1H3
InChIKey
ANYDHLGPGKEJLY-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

292.07828 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.08556 165.3
[M+Na]+ 315.06750 178.8
[M-H]- 291.07100 169.9
[M+NH4]+ 310.11210 180.4
[M+K]+ 331.04144 171.4
[M+H-H2O]+ 275.07554 156.3
[M+HCOO]- 337.07648 180.8
[M+CH3COO]- 351.09213 177.4
[M+Na-2H]- 313.05295 171.1
[M]+ 292.07773 170.5
[M]- 292.07883 170.5
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