CID 506146

22596-04-9

Structural Information

Molecular Formula
C11H11Cl2N3O4
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(N=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H11Cl2N3O4/c12-4-1-6-7(2-5(4)13)16(15-14-6)11-10(19)9(18)8(3-17)20-11/h1-2,8-11,17-19H,3H2/t8-,9-,10-,11-/m1/s1
InChIKey
XUIJNCCBICNURA-GWOFURMSSA-N
Compound name
(2R,3R,4S,5R)-2-(5,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

319.01266 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.01994 166.0
[M+Na]+ 342.00188 178.3
[M-H]- 318.00538 167.5
[M+NH4]+ 337.04648 179.7
[M+K]+ 357.97582 173.1
[M+H-H2O]+ 302.00992 160.1
[M+HCOO]- 364.01086 172.6
[M+CH3COO]- 378.02651 176.9
[M+Na-2H]- 339.98733 165.7
[M]+ 319.01211 170.5
[M]- 319.01321 170.5
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