CID 13452883

Brn 4557757

Structural Information

Molecular Formula
C22H16N4S
SMILES
C1=CC=C(C=C1)C2=NN3C(=NN=C3S2)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C22H16N4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-23-24-22-26(20)25-21(27-22)18-14-8-3-9-15-18/h1-15,19H
InChIKey
IPKDESDYAVZOHX-UHFFFAOYSA-N
Compound name
3-benzhydryl-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

368.10956 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11684 184.5
[M+Na]+ 391.09878 195.5
[M-H]- 367.10228 194.6
[M+NH4]+ 386.14338 196.2
[M+K]+ 407.07272 187.7
[M+H-H2O]+ 351.10682 174.4
[M+HCOO]- 413.10776 201.0
[M+CH3COO]- 427.12341 195.2
[M+Na-2H]- 389.08423 185.4
[M]+ 368.10901 187.9
[M]- 368.11011 187.9
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.