CID 453200

Dd-i-ddt

Structural Information

Molecular Formula
C9H9IN2O4
SMILES
C1=C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)I
InChI
InChI=1S/C9H9IN2O4/c10-6-3-12(9(15)11-8(6)14)7-2-1-5(4-13)16-7/h1-3,5,7,13H,4H2,(H,11,14,15)/t5-,7+/m0/s1
InChIKey
NMXNXIYEWKFGMD-CAHLUQPWSA-N
Compound name
1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

335.9607 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.96798 154.1
[M+Na]+ 358.94992 157.3
[M-H]- 334.95342 150.2
[M+NH4]+ 353.99452 164.2
[M+K]+ 374.92386 160.4
[M+H-H2O]+ 318.95796 143.5
[M+HCOO]- 380.95890 168.8
[M+CH3COO]- 394.97455 190.7
[M+Na-2H]- 356.93537 145.8
[M]+ 335.96015 152.0
[M]- 335.96125 152.0
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