Nsc645986 (C19H14F6N2O5)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H](O[C@@H]1N2C=C(C(=O)NC2=O)C#CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)CO)O

InChI

InChI=1S/C19H14F6N2O5/c20-18(21,22)11-3-9(4-12(5-11)19(23,24)25)1-2-10-7-27(17(31)26-16(10)30)15-6-13(29)14(8-28)32-15/h3-5,7,13-15,28-29H,6,8H2,(H,26,30,31)/t13-,14+,15+/m1/s1

InChIKey

UQRINVXVCLEHJN-ILXRZTDVSA-N

Compound name

5-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

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]+	465.087976	196.5
[M+Na]+	487.069918	207.2
[M-H]-	463.073424	191.2
[M+NH4]+	482.114523	199.5
[M+K]+	503.043858	200.1
[M+H-H2O]+	447.077960	178.0
[M+HCOO]-	509.078901	197.6
[M+CH3COO]-	523.094551	226.7
[M+Na-2H]-	485.055366	192.3
[M]+	464.08015142	183.1
[M]-	464.08124858	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.087976

196.5

[M+Na]+

487.069918

207.2

[M-H]-

463.073424

191.2

[M+NH4]+

482.114523

199.5

[M+K]+

503.043858

200.1

[M+H-H2O]+

447.077960

178.0

[M+HCOO]-

509.078901

197.6

[M+CH3COO]-

523.094551

226.7

[M+Na-2H]-

485.055366

192.3

[M]+

464.08015142

183.1

[M]-

464.08124858

183.1

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

Nsc645986

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe