PubChemLite - Chembl56796 (C20H15Cl2F2N5O2)

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=C4Cl)Cl

InChI

InChI=1S/C20H15Cl2F2N5O2/c1-11(29-10-26-18-14(19(29)30)4-12(21)5-16(18)22)20(31,7-28-9-25-8-27-28)15-3-2-13(23)6-17(15)24/h2-6,8-11,31H,7H2,1H3/t11-,20-/m1/s1

InChIKey

QSEGFLJVQCSODM-BIBXISHDSA-N

Compound name

6,8-dichloro-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]+	466.06438	202.7
[M+Na]+	488.04632	215.5
[M-H]-	464.04982	203.9
[M+NH4]+	483.09092	207.8
[M+K]+	504.02026	206.0
[M+H-H2O]+	448.05436	189.5
[M+HCOO]-	510.05530	205.4
[M+CH3COO]-	524.07095	210.1
[M+Na-2H]-	486.03177	203.5
[M]+	465.05655	207.4
[M]-	465.05765	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.06438

202.7

[M+Na]+

488.04632

215.5

[M-H]-

464.04982

203.9

[M+NH4]+

483.09092

207.8

[M+K]+

504.02026

206.0

[M+H-H2O]+

448.05436

189.5

[M+HCOO]-

510.05530

205.4

[M+CH3COO]-

524.07095

210.1

[M+Na-2H]-

486.03177

203.5

[M]+

465.05655

207.4

[M]-

465.05765

207.4

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

Chembl56796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe