CID 7313623

Brn 4509785

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]+ 293.08556 164.2
[M+Na]+ 315.06750 177.0
[M-H]- 291.07100 171.6
[M+NH4]+ 310.11210 179.8
[M+K]+ 331.04144 170.6
[M+H-H2O]+ 275.07554 155.3
[M+HCOO]- 337.07648 182.5
[M+CH3COO]- 351.09213 176.8
[M+Na-2H]- 313.05295 166.8
[M]+ 292.07773 168.9
[M]- 292.07883 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.