CID 3033429

67051-47-2

Structural Information

Molecular Formula
C13H20N2O2S
SMILES
CCCC(C)C1(C(=O)NC(=S)NC1=O)CC(=C)C
InChI
InChI=1S/C13H20N2O2S/c1-5-6-9(4)13(7-8(2)3)10(16)14-12(18)15-11(13)17/h9H,2,5-7H2,1,3-4H3,(H2,14,15,16,17,18)
InChIKey
NGJOJBPSGDMJSV-UHFFFAOYSA-N
Compound name
5-(2-methylprop-2-enyl)-5-pentan-2-yl-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

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13182 160.4
[M+Na]+ 291.11376 166.2
[M-H]- 267.11726 157.9
[M+NH4]+ 286.15836 175.4
[M+K]+ 307.08770 161.1
[M+H-H2O]+ 251.12180 155.2
[M+HCOO]- 313.12274 167.5
[M+CH3COO]- 327.13839 194.1
[M+Na-2H]- 289.09921 157.2
[M]+ 268.12399 157.5
[M]- 268.12509 157.5
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.