CID 6479153

Schembl7509282

Structural Information

Molecular Formula
C12H15IN2O4
SMILES
C1[C@H]([C@@]1(CN2C=C(C(=O)NC2=O)/C=C/I)CO)CO
InChI
InChI=1S/C12H15IN2O4/c13-2-1-8-4-15(11(19)14-10(8)18)6-12(7-17)3-9(12)5-16/h1-2,4,9,16-17H,3,5-7H2,(H,14,18,19)/b2-1+/t9-,12-/m0/s1
InChIKey
MIJSVRRTSWPTMV-HBBIRHGYSA-N
Compound name
1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

378.00766 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.01494 172.1
[M+Na]+ 400.99688 176.3
[M-H]- 377.00038 167.2
[M+NH4]+ 396.04148 177.4
[M+K]+ 416.97082 175.6
[M+H-H2O]+ 361.00492 162.4
[M+HCOO]- 423.00586 184.9
[M+CH3COO]- 437.02151 200.0
[M+Na-2H]- 398.98233 163.8
[M]+ 378.00711 172.7
[M]- 378.00821 172.7
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.