CID 459905

Chembl2311131

Structural Information

Molecular Formula
C10H13IN2O4
SMILES
C1[C@H](C[C@@H]([C@H]1CO)O)N2C=C(C(=O)NC2=O)I
InChI
InChI=1S/C10H13IN2O4/c11-7-3-13(10(17)12-9(7)16)6-1-5(4-14)8(15)2-6/h3,5-6,8,14-15H,1-2,4H2,(H,12,16,17)/t5-,6-,8+/m1/s1
InChIKey
NEWOWXPKUVLDTM-JKMUOGBPSA-N
Compound name
1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

9
Patents

351.992 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.99928 159.2
[M+Na]+ 374.98122 161.3
[M-H]- 350.98472 153.4
[M+NH4]+ 370.02582 169.4
[M+K]+ 390.95516 162.8
[M+H-H2O]+ 334.98926 148.9
[M+HCOO]- 396.99020 171.6
[M+CH3COO]- 411.00585 192.8
[M+Na-2H]- 372.96667 147.9
[M]+ 351.99145 154.2
[M]- 351.99255 154.2
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