CID 3012581

Schembl1625964

Structural Information

Molecular Formula
C13H11Cl4NO4
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=C2Cl)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C13H11Cl4NO4/c14-5-1-4-7(2-6(5)15)18(12(17)9(4)16)13-11(21)10(20)8(3-19)22-13/h1-2,8,10-11,13,19-21H,3H2/t8-,10-,11-,13-/m1/s1
InChIKey
MGOAGVAGQMJWIE-UORFTKCHSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,3,5,6-tetrachloroindol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

384.9442 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.95148 180.7
[M+Na]+ 407.93342 192.9
[M-H]- 383.93692 182.2
[M+NH4]+ 402.97802 194.5
[M+K]+ 423.90736 186.9
[M+H-H2O]+ 367.94146 177.9
[M+HCOO]- 429.94240 178.4
[M+CH3COO]- 443.95805 189.9
[M+Na-2H]- 405.91887 176.5
[M]+ 384.94365 184.9
[M]- 384.94475 184.9
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