CID 473784

N-(5-butyl-6-thioxo(1,3,5-thiadiazaperhydroin-3-yl))-4-pyridylcarboxamide

Structural Information

Molecular Formula
C13H18N4OS2
SMILES
CCCCN1CN(CSC1=S)NC(=O)C2=CC=NC=C2
InChI
InChI=1S/C13H18N4OS2/c1-2-3-8-16-9-17(10-20-13(16)19)15-12(18)11-4-6-14-7-5-11/h4-7H,2-3,8-10H2,1H3,(H,15,18)
InChIKey
HSZKWSZBCBTASS-UHFFFAOYSA-N
Compound name
N-(5-butyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.0922 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09948 166.9
[M+Na]+ 333.08142 172.7
[M-H]- 309.08492 168.3
[M+NH4]+ 328.12602 177.9
[M+K]+ 349.05536 166.2
[M+H-H2O]+ 293.08946 158.3
[M+HCOO]- 355.09040 173.5
[M+CH3COO]- 369.10605 204.0
[M+Na-2H]- 331.06687 166.2
[M]+ 310.09165 165.3
[M]- 310.09275 165.3
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.