CID 16075343

3-(1,3-diphenylpyrazol-4-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Structural Information

Molecular Formula
C24H16N6S
SMILES
C1=CC=C(C=C1)C2=NN(C=C2C3=NN=C4N3N=C(S4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C24H16N6S/c1-4-10-17(11-5-1)21-20(16-29(27-21)19-14-8-3-9-15-19)22-25-26-24-30(22)28-23(31-24)18-12-6-2-7-13-18/h1-16H
InChIKey
YETSDJCWZPLMCV-UHFFFAOYSA-N
Compound name
3-(1,3-diphenylpyrazol-4-yl)-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

420.11572 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.12300 195.0
[M+Na]+ 443.10494 209.3
[M-H]- 419.10844 207.7
[M+NH4]+ 438.14954 204.2
[M+K]+ 459.07888 200.4
[M+H-H2O]+ 403.11298 184.9
[M+HCOO]- 465.11392 212.5
[M+CH3COO]- 479.12957 205.9
[M+Na-2H]- 441.09039 193.5
[M]+ 420.11517 201.1
[M]- 420.11627 201.1
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.