CID 451455

3'-i-ddt

Structural Information

Molecular Formula
C10H13IN2O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)I
InChI
InChI=1S/C10H13IN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
InChIKey
RHYWJBFVIQZQQA-XLPZGREQSA-N
Compound name
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

22
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 159.2
[M+Na]+ 374.98122 161.9
[M-H]- 350.98472 155.2
[M+NH4]+ 370.02582 168.9
[M+K]+ 390.95516 165.0
[M+H-H2O]+ 334.98926 148.8
[M+HCOO]- 396.99020 172.2
[M+CH3COO]- 411.00585 195.1
[M+Na-2H]- 372.96667 149.0
[M]+ 351.99145 156.5
[M]- 351.99255 156.5
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.