CID 475177

Chembl3233960

Structural Information

Molecular Formula
C21H20N2O5S
SMILES
CC1=C(N(C(=O)NC1=O)COCCOC(=O)C2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H20N2O5S/c1-15-18(24)22-21(26)23(19(15)29-17-10-6-3-7-11-17)14-27-12-13-28-20(25)16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,22,24,26)
InChIKey
ZAXNOBIIBBSWSJ-UHFFFAOYSA-N
Compound name
2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.10928 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.11656 195.6
[M+Na]+ 435.09850 203.3
[M-H]- 411.10200 201.5
[M+NH4]+ 430.14310 202.7
[M+K]+ 451.07244 196.9
[M+H-H2O]+ 395.10654 184.9
[M+HCOO]- 457.10748 210.1
[M+CH3COO]- 471.12313 218.6
[M+Na-2H]- 433.08395 195.9
[M]+ 412.10873 201.2
[M]- 412.10983 201.2
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.