CID 501697

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

Structural Information

Molecular Formula
C17H13N5O2S
SMILES
C1C(=O)N(N2C(=NN=C2S1)CC3=CC=CC=C3)C(=O)C4=CC=NC=C4
InChI
InChI=1S/C17H13N5O2S/c23-15-11-25-17-20-19-14(10-12-4-2-1-3-5-12)21(17)22(15)16(24)13-6-8-18-9-7-13/h1-9H,10-11H2
InChIKey
PLEYKNYSKXJNGO-UHFFFAOYSA-N
Compound name
3-benzyl-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

351.079 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.08628 180.7
[M+Na]+ 374.06822 190.3
[M-H]- 350.07172 185.2
[M+NH4]+ 369.11282 189.8
[M+K]+ 390.04216 183.6
[M+H-H2O]+ 334.07626 170.2
[M+HCOO]- 396.07720 191.6
[M+CH3COO]- 410.09285 189.8
[M+Na-2H]- 372.05367 181.7
[M]+ 351.07845 181.8
[M]- 351.07955 181.8
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.