CID 135461833

199852-00-1

Structural Information

Molecular Formula
C18H24N2O3S
SMILES
CC(C)C1=C(N=C(NC1=O)SCC(OC)OC)CC2=CC=CC=C2
InChI
InChI=1S/C18H24N2O3S/c1-12(2)16-14(10-13-8-6-5-7-9-13)19-18(20-17(16)21)24-11-15(22-3)23-4/h5-9,12,15H,10-11H2,1-4H3,(H,19,20,21)
InChIKey
SFXBPNCOPYPCGZ-UHFFFAOYSA-N
Compound name
4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.15076 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.15804 181.4
[M+Na]+ 371.13998 188.0
[M-H]- 347.14348 183.9
[M+NH4]+ 366.18458 191.8
[M+K]+ 387.11392 183.0
[M+H-H2O]+ 331.14802 172.3
[M+HCOO]- 393.14896 193.9
[M+CH3COO]- 407.16461 210.9
[M+Na-2H]- 369.12543 180.0
[M]+ 348.15021 186.6
[M]- 348.15131 186.6
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

No patent data available for this compound.