PubChemLite - Chembl57834 (C20H16Cl3N5O2)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O)N3C=NC4=C(C3=O)C=CC(=C4)Cl

InChI

InChI=1S/C20H16Cl3N5O2/c1-12(28-11-25-18-7-14(22)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-13(21)6-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1

InChIKey

NWMMSWUJDUPLLB-MPBGBICISA-N

Compound name

7-chloro-3-[(2R,3R)-3-(2,4-dichlorophenyl)-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]+	464.04424	201.1
[M+Na]+	486.02618	212.5
[M-H]-	462.02968	203.1
[M+NH4]+	481.07078	206.3
[M+K]+	502.00012	204.1
[M+H-H2O]+	446.03422	189.2
[M+HCOO]-	508.03516	200.4
[M+CH3COO]-	522.05081	208.1
[M+Na-2H]-	484.01163	202.6
[M]+	463.03641	207.1
[M]-	463.03751	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.04424

201.1

[M+Na]+

486.02618

212.5

[M-H]-

462.02968

203.1

[M+NH4]+

481.07078

206.3

[M+K]+

502.00012

204.1

[M+H-H2O]+

446.03422

189.2

[M+HCOO]-

508.03516

200.4

[M+CH3COO]-

522.05081

208.1

[M+Na-2H]-

484.01163

202.6

[M]+

463.03641

207.1

[M]-

463.03751

207.1

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

Chembl57834

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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