CID 16074164

1-[2-bromo-4-hydroxy-3-hydroxymethyl-2-butenyl]-5-iodouracil

Structural Information

Molecular Formula
C9H10BrIN2O4
SMILES
C1=C(C(=O)NC(=O)N1CC(=C(CO)CO)Br)I
InChI
InChI=1S/C9H10BrIN2O4/c10-6(5(3-14)4-15)1-13-2-7(11)8(16)12-9(13)17/h2,14-15H,1,3-4H2,(H,12,16,17)
InChIKey
XMCCAVYDMNHDMY-UHFFFAOYSA-N
Compound name
1-[2-bromo-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.88687 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.89415 164.2
[M+Na]+ 438.87609 168.4
[M-H]- 414.87959 158.1
[M+NH4]+ 433.92069 173.9
[M+K]+ 454.85003 161.6
[M+H-H2O]+ 398.88413 159.4
[M+HCOO]- 460.88507 174.0
[M+CH3COO]- 474.90072 200.2
[M+Na-2H]- 436.86154 155.9
[M]+ 415.88632 178.0
[M]- 415.88742 178.0
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

No patent data available for this compound.