CID 3012013

Chembl374727

Structural Information

Molecular Formula
C11H15IN2O3
SMILES
C1C[C@@H]([C@@H](C1)CO)CN2C=C(C(=O)NC2=O)I
InChI
InChI=1S/C11H15IN2O3/c12-9-5-14(11(17)13-10(9)16)4-7-2-1-3-8(7)6-15/h5,7-8,15H,1-4,6H2,(H,13,16,17)/t7-,8+/m1/s1
InChIKey
WXJHFEJWDNCTCM-SFYZADRCSA-N
Compound name
1-[[(1S,2R)-2-(hydroxymethyl)cyclopentyl]methyl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.01273 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.02001 159.1
[M+Na]+ 373.00195 160.5
[M-H]- 349.00545 153.9
[M+NH4]+ 368.04655 169.9
[M+K]+ 388.97589 162.0
[M+H-H2O]+ 333.00999 148.3
[M+HCOO]- 395.01093 172.5
[M+CH3COO]- 409.02658 194.4
[M+Na-2H]- 370.98740 148.4
[M]+ 350.01218 154.4
[M]- 350.01328 154.4
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

No patent data available for this compound.