CID 490385

Chembl133890

Structural Information

Molecular Formula
C10H14IN5O5
SMILES
C1=C(C(=O)NC(=O)N1COC(CO)CO)C(CI)N=[N+]=[N-]
InChI
InChI=1S/C10H14IN5O5/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
DOOKZEDIWWHIBW-UHFFFAOYSA-N
Compound name
5-(1-azido-2-iodoethyl)-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

411.00397 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.01125 181.7
[M+Na]+ 433.99319 180.4
[M-H]- 409.99669 175.1
[M+NH4]+ 429.03779 187.4
[M+K]+ 449.96713 179.1
[M+H-H2O]+ 394.00123 173.6
[M+HCOO]- 456.00217 199.2
[M+CH3COO]- 470.01782 206.0
[M+Na-2H]- 431.97864 175.1
[M]+ 411.00342 177.6
[M]- 411.00452 177.6
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