CID 501696

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

Structural Information

Molecular Formula
C16H12N6O2S
SMILES
C1C(=O)N(N2C(=NN=C2S1)C3=CC=C(C=C3)N)C(=O)C4=CC=NC=C4
InChI
InChI=1S/C16H12N6O2S/c17-12-3-1-10(2-4-12)14-19-20-16-22(14)21(13(23)9-25-16)15(24)11-5-7-18-8-6-11/h1-8H,9,17H2
InChIKey
XWRMOBFCBGCELB-UHFFFAOYSA-N
Compound name
3-(4-aminophenyl)-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

352.07425 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.08153 180.2
[M+Na]+ 375.06347 190.1
[M-H]- 351.06697 184.8
[M+NH4]+ 370.10807 189.0
[M+K]+ 391.03741 183.2
[M+H-H2O]+ 335.07151 170.1
[M+HCOO]- 397.07245 191.7
[M+CH3COO]- 411.08810 189.3
[M+Na-2H]- 373.04892 181.2
[M]+ 352.07370 179.9
[M]- 352.07480 179.9
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.