CID 3035311

1158-53-8

Structural Information

Molecular Formula
C16H27N3O2S
SMILES
CCCC(C)C1(C(=O)NC(=S)NC1=O)CCN2CCCCC2
InChI
InChI=1S/C16H27N3O2S/c1-3-7-12(2)16(8-11-19-9-5-4-6-10-19)13(20)17-15(22)18-14(16)21/h12H,3-11H2,1-2H3,(H2,17,18,20,21,22)
InChIKey
JOILPPCMONCHKR-UHFFFAOYSA-N
Compound name
5-pentan-2-yl-5-(2-piperidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1824 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.18968 178.7
[M+Na]+ 348.17162 181.6
[M-H]- 324.17512 176.6
[M+NH4]+ 343.21622 189.5
[M+K]+ 364.14556 175.9
[M+H-H2O]+ 308.17966 171.0
[M+HCOO]- 370.18060 181.7
[M+CH3COO]- 384.19625 202.8
[M+Na-2H]- 346.15707 174.7
[M]+ 325.18185 171.9
[M]- 325.18295 171.9
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.