CID 3033420

5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Structural Information

Molecular Formula
C13H22N2O2S2
SMILES
CCCCSCCCC1(C(=O)NC(=S)NC1=O)CC
InChI
InChI=1S/C13H22N2O2S2/c1-3-5-8-19-9-6-7-13(4-2)10(16)14-12(18)15-11(13)17/h3-9H2,1-2H3,(H2,14,15,16,17,18)
InChIKey
WOBIAESBBGUVPI-UHFFFAOYSA-N
Compound name
5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.11227 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11955 164.6
[M+Na]+ 325.10149 170.2
[M-H]- 301.10499 161.2
[M+NH4]+ 320.14609 178.4
[M+K]+ 341.07543 163.1
[M+H-H2O]+ 285.10953 159.1
[M+HCOO]- 347.11047 168.0
[M+CH3COO]- 361.12612 197.6
[M+Na-2H]- 323.08694 162.0
[M]+ 302.11172 164.3
[M]- 302.11282 164.3
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.