CID 501692

3-phenyl-5-(pyridine-4-carbonyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one

Structural Information

Molecular Formula
C16H11N5O2S
SMILES
C1C(=O)N(N2C(=NN=C2S1)C3=CC=CC=C3)C(=O)C4=CC=NC=C4
InChI
InChI=1S/C16H11N5O2S/c22-13-10-24-16-19-18-14(11-4-2-1-3-5-11)21(16)20(13)15(23)12-6-8-17-9-7-12/h1-9H,10H2
InChIKey
QQFSGHXEDKIXGN-UHFFFAOYSA-N
Compound name
3-phenyl-5-(pyridine-4-carbonyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.06335 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.07063 176.7
[M+Na]+ 360.05257 186.7
[M-H]- 336.05607 181.4
[M+NH4]+ 355.09717 186.3
[M+K]+ 376.02651 180.2
[M+H-H2O]+ 320.06061 166.3
[M+HCOO]- 382.06155 187.8
[M+CH3COO]- 396.07720 186.2
[M+Na-2H]- 358.03802 178.1
[M]+ 337.06280 177.4
[M]- 337.06390 177.4
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.