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

literature stripe

Patent stripe

patents stripe