CID 16077479

2-(5-benzyl-6-thioxo-1,3,5-thiadiazinan-3-yl)-n-carbamoyl-acetamide

Structural Information

Molecular Formula
C13H16N4O2S2
SMILES
C1N(CSC(=S)N1CC2=CC=CC=C2)CC(=O)NC(=O)N
InChI
InChI=1S/C13H16N4O2S2/c14-12(19)15-11(18)7-16-8-17(13(20)21-9-16)6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H3,14,15,18,19)
InChIKey
LGOOPJJTWDFWCJ-UHFFFAOYSA-N
Compound name
2-(5-benzyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)-N-carbamoylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.07147 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07875 169.7
[M+Na]+ 347.06069 174.1
[M-H]- 323.06419 171.7
[M+NH4]+ 342.10529 180.5
[M+K]+ 363.03463 167.8
[M+H-H2O]+ 307.06873 161.4
[M+HCOO]- 369.06967 177.0
[M+CH3COO]- 383.08532 207.4
[M+Na-2H]- 345.04614 168.4
[M]+ 324.07092 166.1
[M]- 324.07202 166.1
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.