CID 452072

5-br-hepu

Structural Information

Molecular Formula
C13H13BrN2O4S
SMILES
C1=CC=C(C=C1)SC2=C(C(=O)NC(=O)N2COCCO)Br
InChI
InChI=1S/C13H13BrN2O4S/c14-10-11(18)15-13(19)16(8-20-7-6-17)12(10)21-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,15,18,19)
InChIKey
HNOSGAJCZZCIIW-UHFFFAOYSA-N
Compound name
5-bromo-1-(2-hydroxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

371.97794 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.98522 160.8
[M+Na]+ 394.96716 173.3
[M-H]- 370.97066 165.6
[M+NH4]+ 390.01176 174.0
[M+K]+ 410.94110 159.3
[M+H-H2O]+ 354.97520 159.4
[M+HCOO]- 416.97614 174.1
[M+CH3COO]- 430.99179 203.7
[M+Na-2H]- 392.95261 165.1
[M]+ 371.97739 183.2
[M]- 371.97849 183.2
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.