CID 501693

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

Structural Information

Molecular Formula
C16H10ClN5O2S
SMILES
C1C(=O)N(N2C(=NN=C2S1)C3=CC=CC=C3Cl)C(=O)C4=CC=NC=C4
InChI
InChI=1S/C16H10ClN5O2S/c17-12-4-2-1-3-11(12)14-19-20-16-22(14)21(13(23)9-25-16)15(24)10-5-7-18-8-6-10/h1-8H,9H2
InChIKey
OFGPAZWJPPFMDQ-UHFFFAOYSA-N
Compound name
3-(2-chlorophenyl)-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

371.02438 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.03166 182.3
[M+Na]+ 394.01360 193.5
[M-H]- 370.01710 187.1
[M+NH4]+ 389.05820 191.7
[M+K]+ 409.98754 186.2
[M+H-H2O]+ 354.02164 172.1
[M+HCOO]- 416.02258 188.7
[M+CH3COO]- 430.03823 191.6
[M+Na-2H]- 391.99905 182.5
[M]+ 371.02383 185.3
[M]- 371.02493 185.3
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.