CID 5273007

Schembl1626367

Structural Information

Molecular Formula
C17H14Cl3NO3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=CC(=C(C=C3C(=C2Cl)C4=CSC=C4)Cl)Cl)CO)O
InChI
InChI=1S/C17H14Cl3NO3S/c18-10-3-9-12(4-11(10)19)21(15-5-13(23)14(6-22)24-15)17(20)16(9)8-1-2-25-7-8/h1-4,7,13-15,22-23H,5-6H2/t13-,14+,15+/m0/s1
InChIKey
ILJSJGNIQMTFOY-RRFJBIMHSA-N
Compound name
(2R,3S,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-thiophen-3-ylindol-1-yl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

416.976 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.98328 196.4
[M+Na]+ 439.96522 209.2
[M-H]- 415.96872 204.8
[M+NH4]+ 435.00982 212.4
[M+K]+ 455.93916 203.1
[M+H-H2O]+ 399.97326 193.8
[M+HCOO]- 461.97420 197.6
[M+CH3COO]- 475.98985 206.8
[M+Na-2H]- 437.95067 189.3
[M]+ 416.97545 204.4
[M]- 416.97655 204.4
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