CID 135446866

Chembl320056

Structural Information

Molecular Formula
C22H24N2O3S
SMILES
CCOC(=O)CSC1=NC(=C(C(=O)N1)C(C)C)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C22H24N2O3S/c1-4-27-19(25)13-28-22-23-18(20(14(2)3)21(26)24-22)12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11,14H,4,12-13H2,1-3H3,(H,23,24,26)
InChIKey
RZYXAHOAPDKQOC-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-(naphthalen-1-ylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

396.15076 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15804 194.4
[M+Na]+ 419.13998 201.6
[M-H]- 395.14348 197.7
[M+NH4]+ 414.18458 203.8
[M+K]+ 435.11392 195.0
[M+H-H2O]+ 379.14802 185.0
[M+HCOO]- 441.14896 205.5
[M+CH3COO]- 455.16461 220.3
[M+Na-2H]- 417.12543 193.9
[M]+ 396.15021 199.4
[M]- 396.15131 199.4
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.