CID 454574

I-bpu

Structural Information

Molecular Formula
C21H22N2O3S
SMILES
CC(C)C1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H22N2O3S/c1-15(2)18-19(24)22-21(25)23(14-26-13-16-9-5-3-6-10-16)20(18)27-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,22,24,25)
InChIKey
WGWFCFMAZPEFFJ-UHFFFAOYSA-N
Compound name
1-(phenylmethoxymethyl)-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

382.1351 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14238 189.9
[M+Na]+ 405.12432 198.0
[M-H]- 381.12782 195.9
[M+NH4]+ 400.16892 198.6
[M+K]+ 421.09826 190.7
[M+H-H2O]+ 365.13236 179.7
[M+HCOO]- 427.13330 204.0
[M+CH3COO]- 441.14895 215.6
[M+Na-2H]- 403.10977 189.9
[M]+ 382.13455 193.7
[M]- 382.13565 193.7
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.