CID 3002176

5-isopropyl-1-hydroxyethoxymethyl-6-(phenylthio)-2-thiouracil

Structural Information

Molecular Formula
C18H24N2O2S2
SMILES
CCOCN1C(=C(C(=O)NC1=S)C(C)C)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C18H24N2O2S2/c1-6-22-10-20-17(15(11(2)3)16(21)19-18(20)23)24-14-8-12(4)7-13(5)9-14/h7-9,11H,6,10H2,1-5H3,(H,19,21,23)
InChIKey
GRHHZDVUWVAROG-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-1-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.12793 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.13521 180.1
[M+Na]+ 387.11715 189.8
[M-H]- 363.12065 183.2
[M+NH4]+ 382.16175 191.1
[M+K]+ 403.09109 181.6
[M+H-H2O]+ 347.12519 172.3
[M+HCOO]- 409.12613 187.9
[M+CH3COO]- 423.14178 215.2
[M+Na-2H]- 385.10260 176.1
[M]+ 364.12738 185.7
[M]- 364.12848 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.