PubChemLite - Chembl55700 (C21H19F2N5O2S)

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)SC

InChI

InChI=1S/C21H19F2N5O2S/c1-13(28-12-25-19-8-15(31-2)4-5-16(19)20(28)29)21(30,9-27-11-24-10-26-27)17-6-3-14(22)7-18(17)23/h3-8,10-13,30H,9H2,1-2H3/t13-,21-/m1/s1

InChIKey

RFVVIFXWMZRBAV-LRTDBIEQSA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-methylsulfanylquinazolin-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]+	444.13002	204.4
[M+Na]+	466.11196	216.0
[M-H]-	442.11546	206.4
[M+NH4]+	461.15656	209.8
[M+K]+	482.08590	207.2
[M+H-H2O]+	426.12000	192.7
[M+HCOO]-	488.12094	212.4
[M+CH3COO]-	502.13659	212.0
[M+Na-2H]-	464.09741	204.5
[M]+	443.12219	208.1
[M]-	443.12329	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.13002

204.4

[M+Na]+

466.11196

216.0

[M-H]-

442.11546

206.4

[M+NH4]+

461.15656

209.8

[M+K]+

482.08590

207.2

[M+H-H2O]+

426.12000

192.7

[M+HCOO]-

488.12094

212.4

[M+CH3COO]-

502.13659

212.0

[M+Na-2H]-

464.09741

204.5

[M]+

443.12219

208.1

[M]-

443.12329

208.1

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

Chembl55700

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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