CID 3033413

5-butyl-5-(1-pentylsulfanylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Structural Information

Molecular Formula
C15H26N2O2S2
SMILES
CCCCCSC(C)C1(C(=O)NC(=S)NC1=O)CCCC
InChI
InChI=1S/C15H26N2O2S2/c1-4-6-8-10-21-11(3)15(9-7-5-2)12(18)16-14(20)17-13(15)19/h11H,4-10H2,1-3H3,(H2,16,17,18,19,20)
InChIKey
CIZVLAKDQWHIFZ-UHFFFAOYSA-N
Compound name
5-butyl-5-(1-pentylsulfanylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.1436 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15088 172.3
[M+Na]+ 353.13282 176.6
[M-H]- 329.13632 168.5
[M+NH4]+ 348.17742 184.9
[M+K]+ 369.10676 169.6
[M+H-H2O]+ 313.14086 166.6
[M+HCOO]- 375.14180 173.9
[M+CH3COO]- 389.15745 204.3
[M+Na-2H]- 351.11827 168.0
[M]+ 330.14305 172.1
[M]- 330.14415 172.1
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.