CID 501700

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

Structural Information

Molecular Formula
C17H14N6O3S
SMILES
C1C(=O)N(N2C(=NN=C2S1)COC3=CC=C(C=C3)N)C(=O)C4=CC=NC=C4
InChI
InChI=1S/C17H14N6O3S/c18-12-1-3-13(4-2-12)26-9-14-20-21-17-22(14)23(15(24)10-27-17)16(25)11-5-7-19-8-6-11/h1-8H,9-10,18H2
InChIKey
ASALGFUJYKYLBQ-UHFFFAOYSA-N
Compound name
3-[(4-aminophenoxy)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

382.0848 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.09208 186.4
[M+Na]+ 405.07402 195.4
[M-H]- 381.07752 190.8
[M+NH4]+ 400.11862 193.8
[M+K]+ 421.04796 189.0
[M+H-H2O]+ 365.08206 176.0
[M+HCOO]- 427.08300 197.8
[M+CH3COO]- 441.09865 194.9
[M+Na-2H]- 403.05947 187.3
[M]+ 382.08425 187.7
[M]- 382.08535 187.7
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.