CID 490388

Chembl131746

Structural Information

Molecular Formula
C11H16IN5O4
SMILES
C1=C(C(=O)NC(=O)N1CCC(CO)CO)C(CI)N=[N+]=[N-]
InChI
InChI=1S/C11H16IN5O4/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
WSRAALHLSBBWFK-UHFFFAOYSA-N
Compound name
5-(1-azido-2-iodoethyl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

409.0247 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.03198 183.1
[M+Na]+ 432.01392 181.7
[M-H]- 408.01742 176.3
[M+NH4]+ 427.05852 189.0
[M+K]+ 447.98786 179.6
[M+H-H2O]+ 392.02196 175.1
[M+HCOO]- 454.02290 200.1
[M+CH3COO]- 468.03855 206.7
[M+Na-2H]- 429.99937 175.8
[M]+ 409.02415 178.1
[M]- 409.02525 178.1
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