PubChemLite - Chembl416672 (C20H16F3N5O2)

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=C(C=C4)F

InChI

InChI=1S/C20H16F3N5O2/c1-12(28-11-25-18-5-3-13(21)6-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-4-2-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1

InChIKey

WTWMIFPKNLMECW-MPBGBICISA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6-fluoroquinazolin-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]+	416.13288	197.9
[M+Na]+	438.11482	209.4
[M-H]-	414.11832	198.6
[M+NH4]+	433.15942	203.4
[M+K]+	454.08876	200.7
[M+H-H2O]+	398.12286	183.9
[M+HCOO]-	460.12380	209.4
[M+CH3COO]-	474.13945	205.6
[M+Na-2H]-	436.10027	199.9
[M]+	415.12505	197.8
[M]-	415.12615	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.13288

197.9

[M+Na]+

438.11482

209.4

[M-H]-

414.11832

198.6

[M+NH4]+

433.15942

203.4

[M+K]+

454.08876

200.7

[M+H-H2O]+

398.12286

183.9

[M+HCOO]-

460.12380

209.4

[M+CH3COO]-

474.13945

205.6

[M+Na-2H]-

436.10027

199.9

[M]+

415.12505

197.8

[M]-

415.12615

197.8

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

Chembl416672

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe