CID 512161

Schembl7518398

Structural Information

Molecular Formula
C10H13IN2O4
SMILES
C1[C@H]([C@@]1(CN2C=C(C(=O)NC2=O)I)CO)CO
InChI
InChI=1S/C10H13IN2O4/c11-7-2-13(9(17)12-8(7)16)4-10(5-15)1-6(10)3-14/h2,6,14-15H,1,3-5H2,(H,12,16,17)/t6-,10-/m0/s1
InChIKey
JSGIWNISLYMYGA-WKEGUHRASA-N
Compound name
1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

351.992 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.99928 164.6
[M+Na]+ 374.98122 169.4
[M-H]- 350.98472 160.0
[M+NH4]+ 370.02582 170.9
[M+K]+ 390.95516 169.6
[M+H-H2O]+ 334.98926 155.2
[M+HCOO]- 396.99020 177.9
[M+CH3COO]- 411.00585 195.9
[M+Na-2H]- 372.96667 157.3
[M]+ 351.99145 165.3
[M]- 351.99255 165.3
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