CID 53430894

Klyfadfdijgcmp-uhfffaoysa-n

Structural Information

Molecular Formula
C14H19N3O2S
SMILES
CCN1CCCC1=CC=C2C(=O)N(C(=S)N(C2=O)C)C
InChI
InChI=1S/C14H19N3O2S/c1-4-17-9-5-6-10(17)7-8-11-12(18)15(2)14(20)16(3)13(11)19/h7-8H,4-6,9H2,1-3H3
InChIKey
KLYFADFDIJGCMP-UHFFFAOYSA-N
Compound name
5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1198 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.127076 170.4
[M+Na]+ 316.109018 179.1
[M-H]- 292.112524 173.1
[M+NH4]+ 311.153623 185.0
[M+K]+ 332.082958 173.4
[M+H-H2O]+ 276.117060 163.2
[M+HCOO]- 338.118001 180.7
[M+CH3COO]- 352.133651 201.5
[M+Na-2H]- 314.094466 163.7
[M]+ 293.11925142 168.7
[M]- 293.12034858 168.7
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.