CID 452930

1-((2-benzyloxy)methyl)-6-(phenylthio)thymine

Structural Information

Molecular Formula
C19H18N2O3S
SMILES
CC1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C19H18N2O3S/c1-14-17(22)20-19(23)21(13-24-12-15-8-4-2-5-9-15)18(14)25-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,20,22,23)
InChIKey
FJOBRMRZIMEZQZ-UHFFFAOYSA-N
Compound name
5-methyl-1-(phenylmethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

9
Patents

354.10382 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11110 181.7
[M+Na]+ 377.09304 191.2
[M-H]- 353.09654 188.0
[M+NH4]+ 372.13764 191.7
[M+K]+ 393.06698 183.7
[M+H-H2O]+ 337.10108 171.7
[M+HCOO]- 399.10202 197.5
[M+CH3COO]- 413.11767 191.8
[M+Na-2H]- 375.07849 183.6
[M]+ 354.10327 185.4
[M]- 354.10437 185.4
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