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

literature stripe

Patent stripe

patents stripe