CID 13452885

Brn 4567667

Structural Information

Molecular Formula
C23H18N4S
SMILES
C1=CC=C(C=C1)CC2=NN3C(=NN=C3S2)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C23H18N4S/c1-4-10-17(11-5-1)16-20-26-27-22(24-25-23(27)28-20)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,21H,16H2
InChIKey
HCYZHDSSSCTAIZ-UHFFFAOYSA-N
Compound name
3-benzhydryl-6-benzyl-[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

382.1252 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.13248 185.7
[M+Na]+ 405.11442 203.7
[M+NH4]+ 400.15902 194.8
[M+K]+ 421.08836 195.4
[M-H]- 381.11792 193.6
[M+Na-2H]- 403.09987 198.5
[M]+ 382.12465 191.3
[M]- 382.12575 191.3
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.