CID 11551324

Chembl210736

Structural Information

Molecular Formula
C9H13BrN2O5
SMILES
CC1=C(C(=O)NC(=O)N1COC(CO)CO)Br
InChI
InChI=1S/C9H13BrN2O5/c1-5-7(10)8(15)11-9(16)12(5)4-17-6(2-13)3-14/h6,13-14H,2-4H2,1H3,(H,11,15,16)
InChIKey
XQOJGCSNQFUYKN-UHFFFAOYSA-N
Compound name
5-bromo-1-(1,3-dihydroxypropan-2-yloxymethyl)-6-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.0008 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.00808 152.4
[M+Na]+ 330.99002 164.3
[M-H]- 306.99352 152.9
[M+NH4]+ 326.03462 166.8
[M+K]+ 346.96396 152.4
[M+H-H2O]+ 290.99806 151.1
[M+HCOO]- 352.99900 167.8
[M+CH3COO]- 367.01465 193.8
[M+Na-2H]- 328.97547 156.4
[M]+ 308.00025 172.5
[M]- 308.00135 172.5
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.