PubChemLite - Chembl446402 (C20H16BrF2N5O2)

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)Br

InChI

InChI=1S/C20H16BrF2N5O2/c1-12(28-11-25-18-5-2-13(21)6-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-4-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1

InChIKey

UJKPPSPDMIESHA-MPBGBICISA-N

Compound name

6-bromo-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]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]+	476.05281	203.0
[M+Na]+	498.03475	216.2
[M-H]-	474.03825	207.6
[M+NH4]+	493.07935	210.6
[M+K]+	514.00869	201.9
[M+H-H2O]+	458.04279	197.9
[M+HCOO]-	520.04373	214.0
[M+CH3COO]-	534.05938	212.5
[M+Na-2H]-	496.02020	206.6
[M]+	475.04498	222.2
[M]-	475.04608	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.05281

203.0

[M+Na]+

498.03475

216.2

[M-H]-

474.03825

207.6

[M+NH4]+

493.07935

210.6

[M+K]+

514.00869

201.9

[M+H-H2O]+

458.04279

197.9

[M+HCOO]-

520.04373

214.0

[M+CH3COO]-

534.05938

212.5

[M+Na-2H]-

496.02020

206.6

[M]+

475.04498

222.2

[M]-

475.04608

222.2

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

Chembl446402

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe