CID 135446865

Chembl107562

Structural Information

Molecular Formula
C21H22N2O3S
SMILES
CC(C)C1=C(N=C(NC1=O)SCC(=O)OC)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C21H22N2O3S/c1-13(2)19-17(22-21(23-20(19)25)27-12-18(24)26-3)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13H,11-12H2,1-3H3,(H,22,23,25)
InChIKey
MJHDVPWMBGHJLR-UHFFFAOYSA-N
Compound name
methyl 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

382.1351 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14238 190.1
[M+Na]+ 405.12432 197.8
[M-H]- 381.12782 193.6
[M+NH4]+ 400.16892 200.0
[M+K]+ 421.09826 191.4
[M+H-H2O]+ 365.13236 180.9
[M+HCOO]- 427.13330 201.5
[M+CH3COO]- 441.14895 217.5
[M+Na-2H]- 403.10977 190.1
[M]+ 382.13455 194.8
[M]- 382.13565 194.8
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.