CID 466670

Chembl55642

Structural Information

Molecular Formula
C14H15BrN2O3S
SMILES
CC1=C(N(C(=O)NC1=O)COCCBr)SC2=CC=CC=C2
InChI
InChI=1S/C14H15BrN2O3S/c1-10-12(18)16-14(19)17(9-20-8-7-15)13(10)21-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,18,19)
InChIKey
XJUUJCLAMLCRSA-UHFFFAOYSA-N
Compound name
1-(2-bromoethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.9987 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.00598 162.1
[M+Na]+ 392.98792 175.2
[M-H]- 368.99142 168.2
[M+NH4]+ 388.03252 176.3
[M+K]+ 408.96186 161.2
[M+H-H2O]+ 352.99596 160.6
[M+HCOO]- 414.99690 176.4
[M+CH3COO]- 429.01255 206.6
[M+Na-2H]- 390.97337 166.3
[M]+ 369.99815 185.4
[M]- 369.99925 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

No patent data available for this compound.