CID 466675

Chembl53199

Structural Information

Molecular Formula
C20H21N3O3S
SMILES
CC1=C(N(C(=O)NC1=O)COCCNC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C20H21N3O3S/c1-15-18(24)22-20(25)23(19(15)27-17-10-6-3-7-11-17)14-26-13-12-21-16-8-4-2-5-9-16/h2-11,21H,12-14H2,1H3,(H,22,24,25)
InChIKey
QUFNPTFSHIXHPR-UHFFFAOYSA-N
Compound name
1-(2-anilinoethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.13037 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.13765 189.0
[M+Na]+ 406.11959 197.0
[M-H]- 382.12309 194.9
[M+NH4]+ 401.16419 197.3
[M+K]+ 422.09353 189.2
[M+H-H2O]+ 366.12763 178.4
[M+HCOO]- 428.12857 205.4
[M+CH3COO]- 442.14422 216.9
[M+Na-2H]- 404.10504 191.3
[M]+ 383.12982 192.3
[M]- 383.13092 192.3
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.