CID 135499590

199851-93-9

Structural Information

Molecular Formula
C19H26N2O3S
SMILES
CCC1=C(N=C(NC1=O)SCC(OCC)OCC)CC2=CC=CC=C2
InChI
InChI=1S/C19H26N2O3S/c1-4-15-16(12-14-10-8-7-9-11-14)20-19(21-18(15)22)25-13-17(23-5-2)24-6-3/h7-11,17H,4-6,12-13H2,1-3H3,(H,20,21,22)
InChIKey
KZGNEKYDNNBJTJ-UHFFFAOYSA-N
Compound name
4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-ethyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.1664 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.17368 185.8
[M+Na]+ 385.15562 192.3
[M-H]- 361.15912 188.1
[M+NH4]+ 380.20022 195.7
[M+K]+ 401.12956 186.5
[M+H-H2O]+ 345.16366 176.4
[M+HCOO]- 407.16460 199.1
[M+CH3COO]- 421.18025 212.9
[M+Na-2H]- 383.14107 185.0
[M]+ 362.16585 192.0
[M]- 362.16695 192.0
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.