CID 15573107

5-(chloromercuri)cytidine

Structural Information

Molecular Formula
C9H12ClHgN3O5
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)[Hg]Cl
InChI
InChI=1S/C9H12N3O5.ClH.Hg/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;;/h2,4,6-8,13-15H,3H2,(H2,10,11,16);1H;/q;;+1/p-1/t4-,6-,7-,8-;;/m1../s1
InChIKey
DEBWUFGKLVMZFT-WFIJOQBCSA-M
Compound name
[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-chloromercury
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

479.01718 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.02446 198.1
[M+Na]+ 502.00640 206.2
[M-H]- 478.00990 198.1
[M+NH4]+ 497.05100 208.2
[M+K]+ 517.98034 201.3
[M+H-H2O]+ 462.01444 189.8
[M+HCOO]- 524.01538 208.2
[M+CH3COO]- 538.03103 202.5
[M+Na-2H]- 499.99185 194.1
[M]+ 479.01663 198.8
[M]- 479.01773 198.8
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