PubChemLite - Chembl410034 (C20H18ClF2N5O2)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CNC4=C(C3=O)C=CC(=C4)Cl

InChI

InChI=1S/C20H18ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-10,12,25,30H,8,11H2,1H3/t12-,20-/m1/s1

InChIKey

YNQWZACNRFIDSV-MPBGBICISA-N

Compound name

7-chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2-dihydroquinazolin-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]+	434.11898	201.1
[M+Na]+	456.10092	209.8
[M-H]-	432.10442	200.4
[M+NH4]+	451.14552	205.8
[M+K]+	472.07486	200.6
[M+H-H2O]+	416.10896	188.2
[M+HCOO]-	478.10990	203.5
[M+CH3COO]-	492.12555	206.9
[M+Na-2H]-	454.08637	200.2
[M]+	433.11115	198.4
[M]-	433.11225	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.11898

201.1

[M+Na]+

456.10092

209.8

[M-H]-

432.10442

200.4

[M+NH4]+

451.14552

205.8

[M+K]+

472.07486

200.6

[M+H-H2O]+

416.10896

188.2

[M+HCOO]-

478.10990

203.5

[M+CH3COO]-

492.12555

206.9

[M+Na-2H]-

454.08637

200.2

[M]+

433.11115

198.4

[M]-

433.11225

198.4

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

Chembl410034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe