CID 16075337

3-(1,3-diphenylpyrazol-4-yl)-5h-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-one

Structural Information

Molecular Formula
C18H12N6OS
SMILES
C1=CC=C(C=C1)C2=NN(C=C2C3=NN=C4N3NC(=O)S4)C5=CC=CC=C5
InChI
InChI=1S/C18H12N6OS/c25-18-22-24-16(19-20-17(24)26-18)14-11-23(13-9-5-2-6-10-13)21-15(14)12-7-3-1-4-8-12/h1-11H,(H,22,25)
InChIKey
RIWQFWPGJLHKJN-UHFFFAOYSA-N
Compound name
3-(1,3-diphenylpyrazol-4-yl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.0793 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.08658 179.4
[M+Na]+ 383.06852 194.6
[M-H]- 359.07202 188.5
[M+NH4]+ 378.11312 190.9
[M+K]+ 399.04246 186.9
[M+H-H2O]+ 343.07656 170.9
[M+HCOO]- 405.07750 196.8
[M+CH3COO]- 419.09315 191.2
[M+Na-2H]- 381.05397 178.6
[M]+ 360.07875 185.4
[M]- 360.07985 185.4
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.