PubChemLite - 2,2,2-trifluoro-1-[2,5,6-trichloro-1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indol-3-yl]ethanone (C15H11Cl3F3NO5)

Structural Information

Molecular Formula

SMILES

C1=C2C(=CC(=C1Cl)Cl)N(C(=C2C(=O)C(F)(F)F)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C15H11Cl3F3NO5/c16-5-1-4-7(2-6(5)17)22(13(18)9(4)12(26)15(19,20)21)14-11(25)10(24)8(3-23)27-14/h1-2,8,10-11,14,23-25H,3H2/t8-,10-,11-,14-/m1/s1

InChIKey

STPOFQBEBXSRKU-IDTAVKCVSA-N

Compound name

2,2,2-trifluoro-1-[2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	447.97276	188.1
[M+Na]+	469.95470	200.5
[M-H]-	445.95820	188.1
[M+NH4]+	464.99930	199.9
[M+K]+	485.92864	194.2
[M+H-H2O]+	429.96274	183.3
[M+HCOO]-	491.96368	186.0
[M+CH3COO]-	505.97933	219.5
[M+Na-2H]-	467.94015	183.7
[M]+	446.96493	191.3
[M]-	446.96603	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.97276

188.1

[M+Na]+

469.95470

200.5

[M-H]-

445.95820

188.1

[M+NH4]+

464.99930

199.9

[M+K]+

485.92864

194.2

[M+H-H2O]+

429.96274

183.3

[M+HCOO]-

491.96368

186.0

[M+CH3COO]-

505.97933

219.5

[M+Na-2H]-

467.94015

183.7

[M]+

446.96493

191.3

[M]-

446.96603

191.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2,2,2-trifluoro-1-[2,5,6-trichloro-1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indol-3-yl]ethanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe