CID 5273000

1h-indole-3-carbonitrile, 2,5,6-trichloro-1-(5,6-dideoxy-b-d-ribo-hexofuranosyl)-

Structural Information

Molecular Formula
C15H13Cl3N2O3
SMILES
CC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3C(=C2Cl)C#N)Cl)Cl)O)O
InChI
InChI=1S/C15H13Cl3N2O3/c1-2-11-12(21)13(22)15(23-11)20-10-4-9(17)8(16)3-6(10)7(5-19)14(20)18/h3-4,11-13,15,21-22H,2H2,1H3/t11-,12-,13-,15-/m1/s1
InChIKey
FWBAUGQRXUJOBK-RGCMKSIDSA-N
Compound name
2,5,6-trichloro-1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.99918 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.00646 184.3
[M+Na]+ 396.98840 199.5
[M-H]- 372.99190 187.2
[M+NH4]+ 392.03300 198.1
[M+K]+ 412.96234 190.6
[M+H-H2O]+ 356.99644 174.1
[M+HCOO]- 418.99738 186.5
[M+CH3COO]- 433.01303 193.4
[M+Na-2H]- 394.97385 180.7
[M]+ 373.99863 184.9
[M]- 373.99973 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.