CID 108037

2-athbi

Structural Information

Molecular Formula
C9H14N2O5
SMILES
CC(=O)C1=NC=C(N1)[C@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)/t6-,7-,8-/m1/s1
InChIKey
CQSIXFHVGKMLGQ-BWZBUEFSSA-N
Compound name
1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

48
References

175
Patents

230.09027 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.09755 151.0
[M+Na]+ 253.07949 155.7
[M-H]- 229.08299 145.4
[M+NH4]+ 248.12409 164.0
[M+K]+ 269.05343 153.8
[M+H-H2O]+ 213.08753 144.6
[M+HCOO]- 275.08847 163.3
[M+CH3COO]- 289.10412 179.2
[M+Na-2H]- 251.06494 148.9
[M]+ 230.08972 147.5
[M]- 230.09082 147.5
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