CID 135483982

199852-08-9

Structural Information

Molecular Formula
C23H28N2O3S
SMILES
CCC1=C(N=C(NC1=O)SCC(OCC)OCC)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C23H28N2O3S/c1-4-18-20(14-17-12-9-11-16-10-7-8-13-19(16)17)24-23(25-22(18)26)29-15-21(27-5-2)28-6-3/h7-13,21H,4-6,14-15H2,1-3H3,(H,24,25,26)
InChIKey
AFDRZDZYDGUQPS-UHFFFAOYSA-N
Compound name
2-(2,2-diethoxyethylsulfanyl)-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.18207 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18935 199.5
[M+Na]+ 435.17129 206.2
[M-H]- 411.17479 202.4
[M+NH4]+ 430.21589 208.2
[M+K]+ 451.14523 199.4
[M+H-H2O]+ 395.17933 189.5
[M+HCOO]- 457.18027 211.0
[M+CH3COO]- 471.19592 223.6
[M+Na-2H]- 433.15674 199.4
[M]+ 412.18152 206.1
[M]- 412.18262 206.1
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.