CID 453102

1-bzoetome-6phs t

Structural Information

Molecular Formula
C21H22N2O4S
SMILES
CC1=C(N(C(=O)NC1=O)COCCOCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H22N2O4S/c1-16-19(24)22-21(25)23(20(16)28-18-10-6-3-7-11-18)15-27-13-12-26-14-17-8-4-2-5-9-17/h2-11H,12-15H2,1H3,(H,22,24,25)
InChIKey
BAJHHABXVVMDBU-UHFFFAOYSA-N
Compound name
5-methyl-1-(2-phenylmethoxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

398.13004 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13732 193.2
[M+Na]+ 421.11926 201.3
[M-H]- 397.12276 199.0
[M+NH4]+ 416.16386 201.2
[M+K]+ 437.09320 194.2
[M+H-H2O]+ 381.12730 182.5
[M+HCOO]- 443.12824 208.5
[M+CH3COO]- 457.14389 216.9
[M+Na-2H]- 419.10471 194.3
[M]+ 398.12949 198.8
[M]- 398.13059 198.8
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