CID 511617

Ethyl 3-(5-cyclopropyl-6-thioxo-1,3,5-thiadiazinan-3-yl)propanoate

Structural Information

Molecular Formula
C11H18N2O2S2
SMILES
CCOC(=O)CCN1CN(C(=S)SC1)C2CC2
InChI
InChI=1S/C11H18N2O2S2/c1-2-15-10(14)5-6-12-7-13(9-3-4-9)11(16)17-8-12/h9H,2-8H2,1H3
InChIKey
ZTLZKRQQHJSVKC-UHFFFAOYSA-N
Compound name
ethyl 3-(5-cyclopropyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.08096 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08824 158.9
[M+Na]+ 297.07018 165.9
[M-H]- 273.07368 162.2
[M+NH4]+ 292.11478 168.5
[M+K]+ 313.04412 160.8
[M+H-H2O]+ 257.07822 151.1
[M+HCOO]- 319.07916 165.9
[M+CH3COO]- 333.09481 198.1
[M+Na-2H]- 295.05563 156.2
[M]+ 274.08041 161.6
[M]- 274.08151 161.6
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.