CID 501702

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

Structural Information

Molecular Formula
C21H15N5O3S
SMILES
C1C(=O)N(N2C(=NN=C2S1)COC3=CC=CC4=CC=CC=C43)C(=O)C5=CC=NC=C5
InChI
InChI=1S/C21H15N5O3S/c27-19-13-30-21-24-23-18(25(21)26(19)20(28)15-8-10-22-11-9-15)12-29-17-7-3-5-14-4-1-2-6-16(14)17/h1-11H,12-13H2
InChIKey
UTUNAWZSASYXIZ-UHFFFAOYSA-N
Compound name
3-(naphthalen-1-yloxymethyl)-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

417.08957 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.09685 196.3
[M+Na]+ 440.07879 206.5
[M-H]- 416.08229 201.9
[M+NH4]+ 435.12339 203.5
[M+K]+ 456.05273 199.1
[M+H-H2O]+ 400.08683 185.1
[M+HCOO]- 462.08777 206.9
[M+CH3COO]- 476.10342 204.6
[M+Na-2H]- 438.06424 198.8
[M]+ 417.08902 200.3
[M]- 417.09012 200.3
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.