CID 124317

Aidurd

Structural Information

Molecular Formula
C9H12IN3O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CN)O
InChI
InChI=1S/C9H12IN3O4/c10-4-3-13(9(16)12-8(4)15)7-1-5(14)6(2-11)17-7/h3,5-7,14H,1-2,11H2,(H,12,15,16)/t5-,6+,7+/m0/s1
InChIKey
UNJJHOQIVSZFDN-RRKCRQDMSA-N
Compound name
1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

169
Patents

352.98724 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.99452 163.5
[M+Na]+ 375.97646 165.6
[M-H]- 351.97996 159.2
[M+NH4]+ 371.02106 172.5
[M+K]+ 391.95040 168.5
[M+H-H2O]+ 335.98450 152.6
[M+HCOO]- 397.98544 177.0
[M+CH3COO]- 412.00109 196.8
[M+Na-2H]- 373.96191 152.8
[M]+ 352.98669 158.7
[M]- 352.98779 158.7
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