CID 490386

Chembl435417

Structural Information

Molecular Formula
C11H16BrN5O4
SMILES
C1=C(C(=O)NC(=O)N1CCC(CO)CO)C(CBr)N=[N+]=[N-]
InChI
InChI=1S/C11H16BrN5O4/c12-3-9(15-16-13)8-4-17(11(21)14-10(8)20)2-1-7(5-18)6-19/h4,7,9,18-19H,1-3,5-6H2,(H,14,20,21)
InChIKey
JWQPXBKLNNJDMX-UHFFFAOYSA-N
Compound name
5-(1-azido-2-bromoethyl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

361.03857 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.04585 166.4
[M+Na]+ 384.02779 174.7
[M-H]- 360.03129 168.7
[M+NH4]+ 379.07239 178.2
[M+K]+ 400.00173 157.5
[M+H-H2O]+ 344.03583 166.7
[M+HCOO]- 406.03677 186.4
[M+CH3COO]- 420.05242 205.3
[M+Na-2H]- 382.01324 173.3
[M]+ 361.03802 182.9
[M]- 361.03912 182.9
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