CID 3007124

Schembl4958861

Structural Information

Molecular Formula
C9H12BrN3O5
SMILES
C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)Br)C(=O)N
InChI
InChI=1S/C9H12BrN3O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
InChIKey
ARUYBRCQIIATNK-UUOKFMHZSA-N
Compound name
5-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

320.99603 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.00331 162.8
[M+Na]+ 343.98525 173.3
[M-H]- 319.98875 166.9
[M+NH4]+ 339.02985 178.0
[M+K]+ 359.95919 163.1
[M+H-H2O]+ 303.99329 161.6
[M+HCOO]- 365.99423 177.6
[M+CH3COO]- 380.00988 197.3
[M+Na-2H]- 341.97070 162.1
[M]+ 320.99548 179.2
[M]- 320.99658 179.2
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