CID 72308

132774-46-0

Structural Information

Molecular Formula
C20H20N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C20H20N2O3S/c1-2-17-18(23)21-20(24)22(14-25-13-15-9-5-3-6-10-15)19(17)26-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,21,23,24)
InChIKey
JWLMKMJLXHQYJN-UHFFFAOYSA-N
Compound name
5-ethyl-1-(phenylmethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

2
Patents

368.11948 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12676 186.0
[M+Na]+ 391.10870 194.9
[M-H]- 367.11220 192.0
[M+NH4]+ 386.15330 195.3
[M+K]+ 407.08264 187.2
[M+H-H2O]+ 351.11674 175.7
[M+HCOO]- 413.11768 201.4
[M+CH3COO]- 427.13333 211.8
[M+Na-2H]- 389.09415 187.4
[M]+ 368.11893 189.9
[M]- 368.12003 189.9
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