CID 3035299

4,6(1h,5h)-pyrimidinedione, 5-butyl-5-(2-(dimethylamino)ethyl)dihydro-2-thioxo-, monohydrochloride

Structural Information

Molecular Formula
C12H21N3O2S
SMILES
CCCCC1(C(=O)NC(=S)NC1=O)CCN(C)C
InChI
InChI=1S/C12H21N3O2S/c1-4-5-6-12(7-8-15(2)3)9(16)13-11(18)14-10(12)17/h4-8H2,1-3H3,(H2,13,14,16,17,18)
InChIKey
UTTKJKUUYAXVCO-UHFFFAOYSA-N
Compound name
5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.13544 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.14272 161.1
[M+Na]+ 294.12466 166.8
[M-H]- 270.12816 159.9
[M+NH4]+ 289.16926 176.5
[M+K]+ 310.09860 162.7
[M+H-H2O]+ 254.13270 155.0
[M+HCOO]- 316.13364 171.8
[M+CH3COO]- 330.14929 198.4
[M+Na-2H]- 292.11011 160.4
[M]+ 271.13489 160.1
[M]- 271.13599 160.1
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

patents stripe