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 188.7
[M+Na]+ 405.11442 199.1
[M-H]- 381.11792 198.5
[M+NH4]+ 400.15902 199.8
[M+K]+ 421.08836 191.1
[M+H-H2O]+ 365.12246 178.3
[M+HCOO]- 427.12340 204.7
[M+CH3COO]- 441.13905 198.9
[M+Na-2H]- 403.09987 189.1
[M]+ 382.12465 192.3
[M]- 382.12575 192.3
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.