PubChemLite - N-[5-(5-ethyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-2-trifluoromethyl-benzamide (C19H20F3N3O5)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3=CC=CC=C3C(F)(F)F)O

InChI

InChI=1S/C19H20F3N3O5/c1-2-10-9-25(18(29)24-16(10)27)15-7-13(26)14(30-15)8-23-17(28)11-5-3-4-6-12(11)19(20,21)22/h3-6,9,13-15,26H,2,7-8H2,1H3,(H,23,28)(H,24,27,29)/t13-,14+,15+/m0/s1

InChIKey

BWHRKTYPMLVIOM-RRFJBIMHSA-N

Compound name

N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide

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]+	428.14278	196.7
[M+Na]+	450.12472	204.4
[M-H]-	426.12822	199.0
[M+NH4]+	445.16932	202.7
[M+K]+	466.09866	199.5
[M+H-H2O]+	410.13276	185.4
[M+HCOO]-	472.13370	208.6
[M+CH3COO]-	486.14935	223.7
[M+Na-2H]-	448.11017	194.6
[M]+	427.13495	193.1
[M]-	427.13605	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.14278

196.7

[M+Na]+

450.12472

204.4

[M-H]-

426.12822

199.0

[M+NH4]+

445.16932

202.7

[M+K]+

466.09866

199.5

[M+H-H2O]+

410.13276

185.4

[M+HCOO]-

472.13370

208.6

[M+CH3COO]-

486.14935

223.7

[M+Na-2H]-

448.11017

194.6

[M]+

427.13495

193.1

[M]-

427.13605

193.1

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

N-[5-(5-ethyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-2-trifluoromethyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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