CID 202261

Brn 0669131

Structural Information

Molecular Formula
C9H11N3O3S
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)C)C)SC#N
InChI
InChI=1S/C9H11N3O3S/c1-4-9(16-5-10)6(13)11(2)8(15)12(3)7(9)14/h4H2,1-3H3
InChIKey
WPZVCWYNTRLWHL-UHFFFAOYSA-N
Compound name
(5-ethyl-1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.05211 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.05939 145.5
[M+Na]+ 264.04133 157.0
[M-H]- 240.04483 147.4
[M+NH4]+ 259.08593 161.8
[M+K]+ 280.01527 154.8
[M+H-H2O]+ 224.04937 133.9
[M+HCOO]- 286.05031 156.2
[M+CH3COO]- 300.06596 203.0
[M+Na-2H]- 262.02678 146.6
[M]+ 241.05156 143.6
[M]- 241.05266 143.6
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.