PubChemLite - 2,2,2-trifluoro-n-((5-(4-hydroxyquinazolin-6-yl)furan-2-yl)methyl)-n-(2-(methylsulfonyl)ethyl)acetamide (C18H16F3N3O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CCN(CC1=CC=C(O1)C2=CC3=C(C=C2)N=CNC3=O)C(=O)C(F)(F)F

InChI

InChI=1S/C18H16F3N3O5S/c1-30(27,28)7-6-24(17(26)18(19,20)21)9-12-3-5-15(29-12)11-2-4-14-13(8-11)16(25)23-10-22-14/h2-5,8,10H,6-7,9H2,1H3,(H,22,23,25)

InChIKey

PQRDKFIOFKJZHY-UHFFFAOYSA-N

Compound name

2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[[5-(4-oxo-3H-quinazolin-6-yl)furan-2-yl]methyl]acetamide

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]+	444.08354	197.6
[M+Na]+	466.06548	207.1
[M-H]-	442.06898	200.5
[M+NH4]+	461.11008	205.7
[M+K]+	482.03942	203.3
[M+H-H2O]+	426.07352	187.4
[M+HCOO]-	488.07446	208.5
[M+CH3COO]-	502.09011	225.6
[M+Na-2H]-	464.05093	200.7
[M]+	443.07571	202.0
[M]-	443.07681	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.08354

197.6

[M+Na]+

466.06548

207.1

[M-H]-

442.06898

200.5

[M+NH4]+

461.11008

205.7

[M+K]+

482.03942

203.3

[M+H-H2O]+

426.07352

187.4

[M+HCOO]-

488.07446

208.5

[M+CH3COO]-

502.09011

225.6

[M+Na-2H]-

464.05093

200.7

[M]+

443.07571

202.0

[M]-

443.07681

202.0

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

2,2,2-trifluoro-n-((5-(4-hydroxyquinazolin-6-yl)furan-2-yl)methyl)-n-(2-(methylsulfonyl)ethyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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