CID 466678

Chembl416123

Structural Information

Molecular Formula
C21H21N3O4S
SMILES
CC1=C(N(C(=O)NC1=O)COCCNC(=O)C2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H21N3O4S/c1-15-18(25)23-21(27)24(20(15)29-17-10-6-3-7-11-17)14-28-13-12-22-19(26)16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,22,26)(H,23,25,27)
InChIKey
QLEQYJKIVYTXLO-UHFFFAOYSA-N
Compound name
N-[2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.12527 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.13255 195.9
[M+Na]+ 434.11449 203.0
[M-H]- 410.11799 201.8
[M+NH4]+ 429.15909 202.8
[M+K]+ 450.08843 195.8
[M+H-H2O]+ 394.12253 185.2
[M+HCOO]- 456.12347 211.3
[M+CH3COO]- 470.13912 221.6
[M+Na-2H]- 432.09994 196.9
[M]+ 411.12472 199.5
[M]- 411.12582 199.5
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.