CID 16075342

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

Structural Information

Molecular Formula
C19H14N6S
SMILES
CC1=NN2C(=NN=C2S1)C3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C19H14N6S/c1-13-22-25-18(20-21-19(25)26-13)16-12-24(15-10-6-3-7-11-15)23-17(16)14-8-4-2-5-9-14/h2-12H,1H3
InChIKey
MCUNGSUKGYFQSU-UHFFFAOYSA-N
Compound name
3-(1,3-diphenylpyrazol-4-yl)-6-methyl-[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

358.10007 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10735 180.7
[M+Na]+ 381.08929 196.1
[M-H]- 357.09279 190.8
[M+NH4]+ 376.13389 193.1
[M+K]+ 397.06323 188.8
[M+H-H2O]+ 341.09733 171.6
[M+HCOO]- 403.09827 198.9
[M+CH3COO]- 417.11392 193.0
[M+Na-2H]- 379.07474 179.5
[M]+ 358.09952 188.1
[M]- 358.10062 188.1
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.