CID 490382

Chembl134162

Structural Information

Molecular Formula
C9H12IN5O4
SMILES
C1=C(C(=O)NC(=O)N1COCCO)C(CI)N=[N+]=[N-]
InChI
InChI=1S/C9H12IN5O4/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
SPWBRKIVWJAFMF-UHFFFAOYSA-N
Compound name
5-(1-azido-2-iodoethyl)-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

380.9934 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.00068 173.3
[M+Na]+ 403.98262 173.4
[M-H]- 379.98612 168.0
[M+NH4]+ 399.02722 181.0
[M+K]+ 419.95656 171.9
[M+H-H2O]+ 363.99066 165.3
[M+HCOO]- 425.99160 193.3
[M+CH3COO]- 440.00725 202.7
[M+Na-2H]- 401.96807 168.5
[M]+ 380.99285 170.0
[M]- 380.99395 170.0
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