CID 490387

1-(4-hydroxy-3-(hydroxymethyl)-1-butyl)-5-(1-azido-2-chloroethyl)uracil

Structural Information

Molecular Formula
C11H16ClN5O4
SMILES
C1=C(C(=O)NC(=O)N1CCC(CO)CO)C(CCl)N=[N+]=[N-]
InChI
InChI=1S/C11H16ClN5O4/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
NMHIHYDZSKBGJH-UHFFFAOYSA-N
Compound name
5-(1-azido-2-chloroethyl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

317.08908 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09636 167.2
[M+Na]+ 340.07830 173.4
[M-H]- 316.08180 166.8
[M+NH4]+ 335.12290 177.8
[M+K]+ 356.05224 164.1
[M+H-H2O]+ 300.08634 164.3
[M+HCOO]- 362.08728 185.4
[M+CH3COO]- 376.10293 200.1
[M+Na-2H]- 338.06375 172.6
[M]+ 317.08853 166.8
[M]- 317.08963 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.