CID 848738

93073-20-2

Structural Information

Molecular Formula
C16H12N4S
SMILES
C1=CC=C(C=C1)CC2=NN=C3N2N=C(S3)C4=CC=CC=C4
InChI
InChI=1S/C16H12N4S/c1-3-7-12(8-4-1)11-14-17-18-16-20(14)19-15(21-16)13-9-5-2-6-10-13/h1-10H,11H2
InChIKey
AORWHAJFRSFJFP-UHFFFAOYSA-N
Compound name
3-benzyl-6-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 162.8
[M+Na]+ 315.06750 179.7
[M+NH4]+ 310.11210 172.0
[M+K]+ 331.04144 172.4
[M-H]- 291.07100 168.2
[M+Na-2H]- 313.05295 173.6
[M]+ 292.07773 167.4
[M]- 292.07883 167.4
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.