CID 3033350

66940-69-0

Structural Information

Molecular Formula
C12H16N2O2S
SMILES
CCCC1(C(=O)NC(=S)NC1=O)C2CCC=C2
InChI
InChI=1S/C12H16N2O2S/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h3,5,8H,2,4,6-7H2,1H3,(H2,13,14,15,16,17)
InChIKey
DFUBOMNQHZYIFQ-UHFFFAOYSA-N
Compound name
5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.09325 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.100526 157.3
[M+Na]+ 275.082468 164.5
[M-H]- 251.085974 158.4
[M+NH4]+ 270.127073 174.7
[M+K]+ 291.056408 159.0
[M+H-H2O]+ 235.090510 151.5
[M+HCOO]- 297.091451 167.7
[M+CH3COO]- 311.107101 186.1
[M+Na-2H]- 273.067916 155.5
[M]+ 252.09270142 152.9
[M]- 252.09379858 152.9
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.