CID 516059

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

Structural Information

Molecular Formula
C18H22Cl4N2O3
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)CCl
InChI
InChI=1S/C18H22Cl4N2O3/c1-8(2)25-15-14(7-19)27-17(16(15)26-9(3)4)24-13-6-11(21)10(20)5-12(13)23-18(24)22/h5-6,8-9,14-17H,7H2,1-4H3/t14-,15-,16-,17-/m1/s1
InChIKey
PCRLICWNGFBGRN-QBPKDAKJSA-N
Compound name
2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(chloromethyl)-3,4-di(propan-2-yloxy)oxolan-2-yl]benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.03845 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.04573 203.2
[M+Na]+ 477.02767 213.3
[M-H]- 453.03117 206.1
[M+NH4]+ 472.07227 214.7
[M+K]+ 493.00161 208.7
[M+H-H2O]+ 437.03571 197.1
[M+HCOO]- 499.03665 200.0
[M+CH3COO]- 513.05230 229.4
[M+Na-2H]- 475.01312 195.6
[M]+ 454.03790 211.5
[M]- 454.03900 211.5
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.