CID 452921

5bz-1(ohetome)-6phsu

Structural Information

Molecular Formula
C20H20N2O4S
SMILES
C1=CC=C(C=C1)CC2=C(N(C(=O)NC2=O)COCCO)SC3=CC=CC=C3
InChI
InChI=1S/C20H20N2O4S/c23-11-12-26-14-22-19(27-16-9-5-2-6-10-16)17(18(24)21-20(22)25)13-15-7-3-1-4-8-15/h1-10,23H,11-14H2,(H,21,24,25)
InChIKey
VCFXKIYMPSBRND-UHFFFAOYSA-N
Compound name
5-benzyl-1-(2-hydroxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

384.11438 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12166 188.7
[M+Na]+ 407.10360 196.8
[M-H]- 383.10710 193.3
[M+NH4]+ 402.14820 196.5
[M+K]+ 423.07754 189.0
[M+H-H2O]+ 367.11164 178.5
[M+HCOO]- 429.11258 202.8
[M+CH3COO]- 443.12823 211.7
[M+Na-2H]- 405.08905 190.0
[M]+ 384.11383 192.2
[M]- 384.11493 192.2
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

patents stripe