CID 516060

1-(5-azidomethyl-3,4-diisopropoxy-tetrahydro-furan-2-yl)-2,5,6-trichloro-1h-benzoimidazole

Structural Information

Molecular Formula
C18H22Cl3N5O3
SMILES
CC(C)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(C)C)N2C3=CC(=C(C=C3N=C2Cl)Cl)Cl)CN=[N+]=[N-]
InChI
InChI=1S/C18H22Cl3N5O3/c1-8(2)27-15-14(7-23-25-22)29-17(16(15)28-9(3)4)26-13-6-11(20)10(19)5-12(13)24-18(26)21/h5-6,8-9,14-17H,7H2,1-4H3/t14-,15-,16-,17-/m1/s1
InChIKey
UAPHKVQLSNSSHA-QBPKDAKJSA-N
Compound name
1-[(2R,3R,4R,5R)-5-(azidomethyl)-3,4-di(propan-2-yloxy)oxolan-2-yl]-2,5,6-trichlorobenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

461.07883 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.08611 218.8
[M+Na]+ 484.06805 226.0
[M-H]- 460.07155 224.7
[M+NH4]+ 479.11265 229.4
[M+K]+ 500.04199 217.7
[M+H-H2O]+ 444.07609 215.3
[M+HCOO]- 506.07703 226.8
[M+CH3COO]- 520.09268 234.5
[M+Na-2H]- 482.05350 216.2
[M]+ 461.07828 225.5
[M]- 461.07938 225.5
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

No patent data available for this compound.