PubChemLite - (1r,2r)-7-cyano-3-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]quinazolin-4(3h)-one (C21H16F2N6O2)

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)C#N

InChI

InChI=1S/C21H16F2N6O2/c1-13(29-12-26-19-6-14(8-24)2-4-16(19)20(29)30)21(31,9-28-11-25-10-27-28)17-5-3-15(22)7-18(17)23/h2-7,10-13,31H,9H2,1H3/t13-,21-/m1/s1

InChIKey

RIFALOSZZDDGRP-LRTDBIEQSA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxoquinazoline-7-carbonitrile

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]+	423.13756	198.8
[M+Na]+	445.11950	209.8
[M-H]-	421.12300	197.0
[M+NH4]+	440.16410	202.0
[M+K]+	461.09344	200.4
[M+H-H2O]+	405.12754	178.3
[M+HCOO]-	467.12848	207.2
[M+CH3COO]-	481.14413	204.0
[M+Na-2H]-	443.10495	199.7
[M]+	422.12973	193.3
[M]-	422.13083	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.13756

198.8

[M+Na]+

445.11950

209.8

[M-H]-

421.12300

197.0

[M+NH4]+

440.16410

202.0

[M+K]+

461.09344

200.4

[M+H-H2O]+

405.12754

178.3

[M+HCOO]-

467.12848

207.2

[M+CH3COO]-

481.14413

204.0

[M+Na-2H]-

443.10495

199.7

[M]+

422.12973

193.3

[M]-

422.13083

193.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe