CID 453703

137897-69-9

Structural Information

Molecular Formula
C14H15BrN2O4S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC(=CC=C2)Br
InChI
InChI=1S/C14H15BrN2O4S/c1-9-12(19)16-14(20)17(8-21-6-5-18)13(9)22-11-4-2-3-10(15)7-11/h2-4,7,18H,5-6,8H2,1H3,(H,16,19,20)
InChIKey
FAQXXPPCZGCMKU-UHFFFAOYSA-N
Compound name
6-(3-bromophenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

385.9936 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.00088 165.1
[M+Na]+ 408.98282 177.9
[M-H]- 384.98632 170.0
[M+NH4]+ 404.02742 177.9
[M+K]+ 424.95676 163.7
[M+H-H2O]+ 368.99086 163.5
[M+HCOO]- 430.99180 177.9
[M+CH3COO]- 445.00745 207.7
[M+Na-2H]- 406.96827 168.2
[M]+ 385.99305 188.2
[M]- 385.99415 188.2
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.