CID 135446862

Chembl321980

Structural Information

Molecular Formula
C21H22N2O2S
SMILES
CC(C)C1=C(N=C(NC1=O)SCC(=O)C)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C21H22N2O2S/c1-13(2)19-18(22-21(23-20(19)25)26-12-14(3)24)11-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,13H,11-12H2,1-3H3,(H,22,23,25)
InChIKey
FJMNHTAYPHBUBC-UHFFFAOYSA-N
Compound name
4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

366.1402 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.14748 186.5
[M+Na]+ 389.12942 194.4
[M-H]- 365.13292 190.0
[M+NH4]+ 384.17402 197.1
[M+K]+ 405.10336 187.2
[M+H-H2O]+ 349.13746 177.5
[M+HCOO]- 411.13840 197.7
[M+CH3COO]- 425.15405 216.0
[M+Na-2H]- 387.11487 186.3
[M]+ 366.13965 189.9
[M]- 366.14075 189.9
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.