CID 3012580

Schembl1626337

Structural Information

Molecular Formula
C14H14Cl3NO4
SMILES
CC1=C(N(C2=CC(=C(C=C12)Cl)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl
InChI
InChI=1S/C14H14Cl3NO4/c1-5-6-2-7(15)8(16)3-9(6)18(13(5)17)14-12(21)11(20)10(4-19)22-14/h2-3,10-12,14,19-21H,4H2,1H3/t10-,11-,12-,14-/m1/s1
InChIKey
DRICLRZTFTWYHP-HKUMRIAESA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

364.99884 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.00612 178.9
[M+Na]+ 387.98806 191.6
[M-H]- 363.99156 182.1
[M+NH4]+ 383.03266 194.0
[M+K]+ 403.96200 185.2
[M+H-H2O]+ 347.99610 175.9
[M+HCOO]- 409.99704 181.8
[M+CH3COO]- 424.01269 189.4
[M+Na-2H]- 385.97351 175.5
[M]+ 364.99829 184.5
[M]- 364.99939 184.5
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