CID 501701

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

Structural Information

Molecular Formula
C18H15N5O3S
SMILES
CC1=CC=C(C=C1)OCC2=NN=C3N2N(C(=O)CS3)C(=O)C4=CC=NC=C4
InChI
InChI=1S/C18H15N5O3S/c1-12-2-4-14(5-3-12)26-10-15-20-21-18-22(15)23(16(24)11-27-18)17(25)13-6-8-19-9-7-13/h2-9H,10-11H2,1H3
InChIKey
BSIQYHJMJXTTNK-UHFFFAOYSA-N
Compound name
3-[(4-methylphenoxy)methyl]-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

381.08957 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.09685 188.5
[M+Na]+ 404.07879 198.0
[M-H]- 380.08229 193.2
[M+NH4]+ 399.12339 196.4
[M+K]+ 420.05273 191.8
[M+H-H2O]+ 364.08683 177.9
[M+HCOO]- 426.08777 199.1
[M+CH3COO]- 440.10342 197.2
[M+Na-2H]- 402.06424 188.4
[M]+ 381.08902 191.5
[M]- 381.09012 191.5
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.