PubChemLite - 3-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-7-(2,2,2-trifluoroethoxy)quinazolin-4-one (C22H18F5N5O3)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)C=CC(=C4)OCC(F)(F)F

InChI

InChI=1S/C22H18F5N5O3/c1-13(21(34,8-31-11-28-10-30-31)17-5-2-14(23)6-18(17)24)32-12-29-19-7-15(35-9-22(25,26)27)3-4-16(19)20(32)33/h2-7,10-13,34H,8-9H2,1H3/t13-,21-/m1/s1

InChIKey

FDGDDUZHYRQYDL-LRTDBIEQSA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(2,2,2-trifluoroethoxy)quinazolin-4-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]+	496.14025	215.6
[M+Na]+	518.12219	226.2
[M-H]-	494.12569	213.9
[M+NH4]+	513.16679	217.7
[M+K]+	534.09613	217.8
[M+H-H2O]+	478.13023	200.0
[M+HCOO]-	540.13117	222.7
[M+CH3COO]-	554.14682	235.7
[M+Na-2H]-	516.10764	216.9
[M]+	495.13242	214.6
[M]-	495.13352	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.14025

215.6

[M+Na]+

518.12219

226.2

[M-H]-

494.12569

213.9

[M+NH4]+

513.16679

217.7

[M+K]+

534.09613

217.8

[M+H-H2O]+

478.13023

200.0

[M+HCOO]-

540.13117

222.7

[M+CH3COO]-

554.14682

235.7

[M+Na-2H]-

516.10764

216.9

[M]+

495.13242

214.6

[M]-

495.13352

214.6

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

3-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-7-(2,2,2-trifluoroethoxy)quinazolin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe