CID 135446854

Chembl108605

Structural Information

Molecular Formula
C20H20N2O3S
SMILES
CCOC(=O)CSC1=NC(=C(C(=O)N1)C)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C20H20N2O3S/c1-3-25-18(23)12-26-20-21-17(13(2)19(24)22-20)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10H,3,11-12H2,1-2H3,(H,21,22,24)
InChIKey
WXNZQOBCZBIWFX-UHFFFAOYSA-N
Compound name
ethyl 2-[[5-methyl-4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

368.11948 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12676 186.2
[M+Na]+ 391.10870 194.7
[M-H]- 367.11220 189.8
[M+NH4]+ 386.15330 196.8
[M+K]+ 407.08264 187.9
[M+H-H2O]+ 351.11674 176.9
[M+HCOO]- 413.11768 199.0
[M+CH3COO]- 427.13333 213.6
[M+Na-2H]- 389.09415 187.6
[M]+ 368.11893 191.1
[M]- 368.12003 191.1
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.