CID 135564845

Lx2931

Structural Information

Molecular Formula
C9H15N3O5
SMILES
C/C(=N\O)/C1=NC=C(N1)[C@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C9H15N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,13-17H,3H2,1H3,(H,10,11)/b12-4+/t6-,7-,8-/m1/s1
InChIKey
AMXVYJYMZLDINS-RSWLNLDNSA-N
Compound name
(1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

91
Patents

245.10117 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.10845 154.3
[M+Na]+ 268.09039 158.0
[M-H]- 244.09389 148.8
[M+NH4]+ 263.13499 166.4
[M+K]+ 284.06433 156.4
[M+H-H2O]+ 228.09843 147.4
[M+HCOO]- 290.09937 167.7
[M+CH3COO]- 304.11502 184.0
[M+Na-2H]- 266.07584 152.7
[M]+ 245.10062 149.9
[M]- 245.10172 149.9
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