CID 6434956

67050-03-7

Structural Information

Molecular Formula
C13H20N2O2S
SMILES
C/C=C/CC1(C(=O)NC(=S)NC1=O)CCC(C)C
InChI
InChI=1S/C13H20N2O2S/c1-4-5-7-13(8-6-9(2)3)10(16)14-12(18)15-11(13)17/h4-5,9H,6-8H2,1-3H3,(H2,14,15,16,17,18)/b5-4+
InChIKey
PDRBXJGLHOWRML-SNAWJCMRSA-N
Compound name
5-[(E)-but-2-enyl]-5-(3-methylbutyl)-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

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13182 161.2
[M+Na]+ 291.11376 167.3
[M-H]- 267.11726 158.6
[M+NH4]+ 286.15836 176.3
[M+K]+ 307.08770 161.7
[M+H-H2O]+ 251.12180 155.7
[M+HCOO]- 313.12274 169.3
[M+CH3COO]- 327.13839 192.5
[M+Na-2H]- 289.09921 158.9
[M]+ 268.12399 158.7
[M]- 268.12509 158.7
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.