PubChemLite - 7-((s)-5-hydroxymethyl-2-oxooxazolidin-3-yl)-3-(2-trifluoromethylphenyl)-2h-isoquinolin-1-one (C20H15F3N2O4)

Structural Information

Molecular Formula

SMILES

C1[C@H](OC(=O)N1C2=CC3=C(C=C2)C=C(NC3=O)C4=CC=CC=C4C(F)(F)F)CO

InChI

InChI=1S/C20H15F3N2O4/c21-20(22,23)16-4-2-1-3-14(16)17-7-11-5-6-12(8-15(11)18(27)24-17)25-9-13(10-26)29-19(25)28/h1-8,13,26H,9-10H2,(H,24,27)/t13-/m0/s1

InChIKey

FBZDYLQFPLNXOA-ZDUSSCGKSA-N

Compound name

(5S)-5-(hydroxymethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

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]+	405.10568	192.9
[M+Na]+	427.08762	202.7
[M-H]-	403.09112	196.1
[M+NH4]+	422.13222	201.1
[M+K]+	443.06156	196.3
[M+H-H2O]+	387.09566	181.5
[M+HCOO]-	449.09660	203.6
[M+CH3COO]-	463.11225	217.3
[M+Na-2H]-	425.07307	192.9
[M]+	404.09785	189.2
[M]-	404.09895	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.10568

192.9

[M+Na]+

427.08762

202.7

[M-H]-

403.09112

196.1

[M+NH4]+

422.13222

201.1

[M+K]+

443.06156

196.3

[M+H-H2O]+

387.09566

181.5

[M+HCOO]-

449.09660

203.6

[M+CH3COO]-

463.11225

217.3

[M+Na-2H]-

425.07307

192.9

[M]+

404.09785

189.2

[M]-

404.09895

189.2

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

7-((s)-5-hydroxymethyl-2-oxooxazolidin-3-yl)-3-(2-trifluoromethylphenyl)-2h-isoquinolin-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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