CID 512746

1-[(2r,3s)-2,3-bis(hydroxymethyl)cyclobutyl]-5-(2-iodovinyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H15IN2O4
SMILES
C1[C@@H]([C@H](C1N2C=C(C(=O)NC2=O)C=CI)CO)CO
InChI
InChI=1S/C12H15IN2O4/c13-2-1-7-4-15(12(19)14-11(7)18)10-3-8(5-16)9(10)6-17/h1-2,4,8-10,16-17H,3,5-6H2,(H,14,18,19)/t8-,9-,10?/m1/s1
InChIKey
HWPXJXBVZHCSHZ-MGRQHWMJSA-N
Compound name
1-[(2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-5-(2-iodoethenyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.00766 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.01494 170.1
[M+Na]+ 400.99688 170.5
[M-H]- 377.00038 163.7
[M+NH4]+ 396.04148 171.7
[M+K]+ 416.97082 174.1
[M+H-H2O]+ 361.00492 154.0
[M+HCOO]- 423.00586 180.8
[M+CH3COO]- 437.02151 201.6
[M+Na-2H]- 398.98233 158.9
[M]+ 378.00711 174.5
[M]- 378.00821 174.5
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.