CID 474877

6-((3,5-dimethylphenyl)-thio)-5-ethyl-1-(4-(methoxycarbonyl)butyl)uracil

Structural Information

Molecular Formula
C20H26N2O4S
SMILES
CCC1=C(N(C(=O)NC1=O)CCCCC(=O)OC)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C20H26N2O4S/c1-5-16-18(24)21-20(25)22(9-7-6-8-17(23)26-4)19(16)27-15-11-13(2)10-14(3)12-15/h10-12H,5-9H2,1-4H3,(H,21,24,25)
InChIKey
IIQFZHAETGKTMI-UHFFFAOYSA-N
Compound name
methyl 5-[6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-2,4-dioxopyrimidin-1-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

390.16132 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16860 191.6
[M+Na]+ 413.15054 200.5
[M-H]- 389.15404 194.9
[M+NH4]+ 408.19514 201.0
[M+K]+ 429.12448 194.1
[M+H-H2O]+ 373.15858 182.6
[M+HCOO]- 435.15952 204.9
[M+CH3COO]- 449.17517 219.9
[M+Na-2H]- 411.13599 188.3
[M]+ 390.16077 199.3
[M]- 390.16187 199.3
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.