CID 15954525

80791-94-2

Structural Information

Molecular Formula
C9H11ClIN3O4
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)Cl)N)I
InChI
InChI=1S/C9H11ClIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1
InChIKey
XHGDZEOKQCXKNX-BYPJNBLXSA-N
Compound name
4-amino-1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

386.94827 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.95555 168.8
[M+Na]+ 409.93749 172.2
[M-H]- 385.94099 164.8
[M+NH4]+ 404.98209 177.7
[M+K]+ 425.91143 174.1
[M+H-H2O]+ 369.94553 158.8
[M+HCOO]- 431.94647 177.9
[M+CH3COO]- 445.96212 202.2
[M+Na-2H]- 407.92294 157.3
[M]+ 386.94772 167.0
[M]- 386.94882 167.0
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