CID 3033432

67051-52-9

Structural Information

Molecular Formula
C13H20N2O2S
SMILES
CCCCCC1(C(=O)NC(=S)NC1=O)C(C)C=C
InChI
InChI=1S/C13H20N2O2S/c1-4-6-7-8-13(9(3)5-2)10(16)14-12(18)15-11(13)17/h5,9H,2,4,6-8H2,1,3H3,(H2,14,15,16,17,18)
InChIKey
WDKZDXPEZYYLPP-UHFFFAOYSA-N
Compound name
5-but-3-en-2-yl-5-pentyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.12454 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13182 165.9
[M+Na]+ 291.11376 174.1
[M+NH4]+ 286.15836 172.1
[M+K]+ 307.08770 165.2
[M-H]- 267.11726 163.8
[M+Na-2H]- 289.09921 167.2
[M]+ 268.12399 166.6
[M]- 268.12509 166.6
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.