CID 472029

214916-43-5

Structural Information

Molecular Formula
C13H13N3O3S2
SMILES
CCN1C2=CSC=C2S(=O)(=O)N(C1=O)CC3=CC=CC=N3
InChI
InChI=1S/C13H13N3O3S2/c1-2-15-11-8-20-9-12(11)21(18,19)16(13(15)17)7-10-5-3-4-6-14-10/h3-6,8-9H,2,7H2,1H3
InChIKey
SGCPZBMNJQRXMK-UHFFFAOYSA-N
Compound name
4-ethyl-1,1-dioxo-2-(pyridin-2-ylmethyl)thieno[3,4-e][1,2,4]thiadiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.03983 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.04711 167.7
[M+Na]+ 346.02905 179.7
[M-H]- 322.03255 171.9
[M+NH4]+ 341.07365 184.0
[M+K]+ 362.00299 174.0
[M+H-H2O]+ 306.03709 161.4
[M+HCOO]- 368.03803 177.4
[M+CH3COO]- 382.05368 179.0
[M+Na-2H]- 344.01450 169.2
[M]+ 323.03928 172.5
[M]- 323.04038 172.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.