CID 501698

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

Structural Information

Molecular Formula
C17H13N5O3S
SMILES
C1C(=O)N(N2C(=NN=C2S1)COC3=CC=CC=C3)C(=O)C4=CC=NC=C4
InChI
InChI=1S/C17H13N5O3S/c23-15-11-26-17-20-19-14(10-25-13-4-2-1-3-5-13)21(17)22(15)16(24)12-6-8-18-9-7-12/h1-9H,10-11H2
InChIKey
CVORWDBHOAQBJC-UHFFFAOYSA-N
Compound name
3-(phenoxymethyl)-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

367.0739 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.08118 183.2
[M+Na]+ 390.06312 192.3
[M-H]- 366.06662 187.7
[M+NH4]+ 385.10772 191.5
[M+K]+ 406.03706 186.4
[M+H-H2O]+ 350.07116 172.6
[M+HCOO]- 412.07210 194.2
[M+CH3COO]- 426.08775 192.1
[M+Na-2H]- 388.04857 184.4
[M]+ 367.07335 185.5
[M]- 367.07445 185.5
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.