CID 490383

Chembl133891

Structural Information

Molecular Formula
C10H14BrN5O5
SMILES
C1=C(C(=O)NC(=O)N1COC(CO)CO)C(CBr)N=[N+]=[N-]
InChI
InChI=1S/C10H14BrN5O5/c11-1-8(14-15-12)7-2-16(10(20)13-9(7)19)5-21-6(3-17)4-18/h2,6,8,17-18H,1,3-5H2,(H,13,19,20)
InChIKey
OJIFJRXBLGSORY-UHFFFAOYSA-N
Compound name
5-(1-azido-2-bromoethyl)-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

363.01782 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.02510 163.4
[M+Na]+ 386.00704 171.8
[M-H]- 362.01054 165.8
[M+NH4]+ 381.05164 175.0
[M+K]+ 401.98098 155.4
[M+H-H2O]+ 346.01508 163.6
[M+HCOO]- 408.01602 183.9
[M+CH3COO]- 422.03167 204.6
[M+Na-2H]- 383.99249 171.1
[M]+ 363.01727 180.8
[M]- 363.01837 180.8
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