CID 135542243

199852-06-7

Structural Information

Molecular Formula
C21H24N2O3S
SMILES
CCC1=C(N=C(NC1=O)SCC(OC)OC)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C21H24N2O3S/c1-4-16-18(12-15-10-7-9-14-8-5-6-11-17(14)15)22-21(23-20(16)24)27-13-19(25-2)26-3/h5-11,19H,4,12-13H2,1-3H3,(H,22,23,24)
InChIKey
CPAAYBIUIDBXMP-UHFFFAOYSA-N
Compound name
2-(2,2-dimethoxyethylsulfanyl)-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.15076 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.15804 190.9
[M+Na]+ 407.13998 198.6
[M-H]- 383.14348 194.3
[M+NH4]+ 402.18458 200.9
[M+K]+ 423.11392 192.2
[M+H-H2O]+ 367.14802 181.4
[M+HCOO]- 429.14896 203.2
[M+CH3COO]- 443.16461 217.9
[M+Na-2H]- 405.12543 191.9
[M]+ 384.15021 196.9
[M]- 384.15131 196.9
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.