CID 490380

Chembl134873

Structural Information

Molecular Formula
C9H12BrN5O4
SMILES
C1=C(C(=O)NC(=O)N1COCCO)C(CBr)N=[N+]=[N-]
InChI
InChI=1S/C9H12BrN5O4/c10-3-7(13-14-11)6-4-15(5-19-2-1-16)9(18)12-8(6)17/h4,7,16H,1-3,5H2,(H,12,17,18)
InChIKey
YYJDYSPIVBWNGZ-UHFFFAOYSA-N
Compound name
5-(1-azido-2-bromoethyl)-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

333.00726 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.01454 157.0
[M+Na]+ 355.99648 167.0
[M-H]- 331.99998 160.9
[M+NH4]+ 351.04108 170.7
[M+K]+ 371.97042 150.5
[M+H-H2O]+ 316.00452 157.5
[M+HCOO]- 378.00546 180.0
[M+CH3COO]- 392.02111 201.3
[M+Na-2H]- 353.98193 166.5
[M]+ 333.00671 175.3
[M]- 333.00781 175.3
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