CID 7313623

93073-19-9

Structural Information

Molecular Formula
C16H12N4S
SMILES
C1=CC=C(C=C1)CC2=NN3C(=NN=C3S2)C4=CC=CC=C4
InChI
InChI=1S/C16H12N4S/c1-3-7-12(8-4-1)11-14-19-20-15(17-18-16(20)21-14)13-9-5-2-6-10-13/h1-10H,11H2
InChIKey
QGWAGJRFBTVSSF-UHFFFAOYSA-N
Compound name
6-benzyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.07828 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.085556 164.2
[M+Na]+ 315.067498 177.0
[M-H]- 291.071004 171.6
[M+NH4]+ 310.112103 179.8
[M+K]+ 331.041438 170.6
[M+H-H2O]+ 275.075540 155.3
[M+HCOO]- 337.076481 182.5
[M+CH3COO]- 351.092131 176.8
[M+Na-2H]- 313.052946 166.8
[M]+ 292.07773142 168.9
[M]- 292.07882858 168.9
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

No patent data available for this compound.