CID 507025

3-[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]-2-iodo-prop-2-enenitrile

Structural Information

Molecular Formula
C12H12IN3O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C=C(C#N)I)O
InChI
InChI=1S/C12H12IN3O4/c1-6-5-16(12(19)15-11(6)18)10-3-8(17)9(20-10)2-7(13)4-14/h2,5,8-10,17H,3H2,1H3,(H,15,18,19)/t8-,9+,10+/m0/s1
InChIKey
YGJNQTOYAHXTQD-IVZWLZJFSA-N
Compound name
3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.98724 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.99452 168.5
[M+Na]+ 411.97646 172.3
[M-H]- 387.97996 163.7
[M+NH4]+ 407.02106 175.3
[M+K]+ 427.95040 173.6
[M+H-H2O]+ 371.98450 151.5
[M+HCOO]- 433.98544 177.4
[M+CH3COO]- 448.00109 211.4
[M+Na-2H]- 409.96191 157.3
[M]+ 388.98669 160.2
[M]- 388.98779 160.2
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.