CID 444706

6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1h,3h)-dione

Structural Information

Molecular Formula
C16H26N2O3S
SMILES
CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2
InChI
InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)
InChIKey
JKXLRLDPSLZEDD-UHFFFAOYSA-N
Compound name
6-cyclohexylsulfanyl-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

326.1664 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.17368 175.8
[M+Na]+ 349.15562 181.7
[M-H]- 325.15912 177.8
[M+NH4]+ 344.20022 187.2
[M+K]+ 365.12956 176.8
[M+H-H2O]+ 309.16366 167.4
[M+HCOO]- 371.16460 185.9
[M+CH3COO]- 385.18025 205.8
[M+Na-2H]- 347.14107 172.9
[M]+ 326.16585 176.6
[M]- 326.16695 176.6
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

patents stripe