CID 13452890

Brn 4573217

Structural Information

Molecular Formula
C24H20N4S
SMILES
C1=CC=C(C=C1)CC2=NN3C(=NN=C3S2)CC(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C24H20N4S/c1-4-10-18(11-5-1)16-23-27-28-22(25-26-24(28)29-23)17-21(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2
InChIKey
UQJNKNUUIWTZII-UHFFFAOYSA-N
Compound name
6-benzyl-3-(2,2-diphenylethyl)-[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

396.14087 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.14815 192.8
[M+Na]+ 419.13009 202.7
[M-H]- 395.13359 202.4
[M+NH4]+ 414.17469 203.3
[M+K]+ 435.10403 194.5
[M+H-H2O]+ 379.13813 182.2
[M+HCOO]- 441.13907 208.5
[M+CH3COO]- 455.15472 202.6
[M+Na-2H]- 417.11554 192.7
[M]+ 396.14032 196.6
[M]- 396.14142 196.6
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.