CID 472030

214916-44-6

Structural Information

Molecular Formula
C13H10N4O3S2
SMILES
C1=CC=NC(=C1)CN2C(=O)N(C3=CSC=C3S2(=O)=O)CC#N
InChI
InChI=1S/C13H10N4O3S2/c14-4-6-16-11-8-21-9-12(11)22(19,20)17(13(16)18)7-10-3-1-2-5-15-10/h1-3,5,8-9H,6-7H2
InChIKey
DNAWKBIOERUGIZ-UHFFFAOYSA-N
Compound name
2-[1,1,3-trioxo-2-(pyridin-2-ylmethyl)thieno[3,4-e][1,2,4]thiadiazin-4-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.01944 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.02672 177.0
[M+Na]+ 357.00866 190.7
[M-H]- 333.01216 180.3
[M+NH4]+ 352.05326 190.9
[M+K]+ 372.98260 183.8
[M+H-H2O]+ 317.01670 163.9
[M+HCOO]- 379.01764 183.5
[M+CH3COO]- 393.03329 186.2
[M+Na-2H]- 354.99411 178.0
[M]+ 334.01889 176.0
[M]- 334.01999 176.0
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.