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

literature stripe

Patent stripe

patents stripe