CID 482512

Chembl25575

Structural Information

Molecular Formula
C11H13IN2O4
SMILES
C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=C(C(=O)NC2=O)I
InChI
InChI=1S/C11H13IN2O4/c1-5-6(4-15)9(16)2-8(5)14-3-7(12)10(17)13-11(14)18/h3,6,8-9,15-16H,1-2,4H2,(H,13,17,18)/t6-,8-,9-/m0/s1
InChIKey
PNLHURMJAJEUSP-XVYDVKMFSA-N
Compound name
1-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.992 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.99928 161.6
[M+Na]+ 386.98122 164.4
[M-H]- 362.98472 156.0
[M+NH4]+ 382.02582 171.6
[M+K]+ 402.95516 165.2
[M+H-H2O]+ 346.98926 151.6
[M+HCOO]- 408.99020 173.9
[M+CH3COO]- 423.00585 196.2
[M+Na-2H]- 384.96667 149.3
[M]+ 363.99145 156.7
[M]- 363.99255 156.7
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.