PubChemLite - 1360431-86-2 (C29H26ClFN4O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CCN(CC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl)O

InChI

InChI=1S/C29H26ClFN4O5S/c1-41(37,38)12-11-35(36)16-23-7-10-27(40-23)20-5-8-26-24(14-20)29(33-18-32-26)34-22-6-9-28(25(30)15-22)39-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,36H,11-12,16-17H2,1H3,(H,32,33,34)

InChIKey

WPGSOXVHSRJVIL-UHFFFAOYSA-N

Compound name

N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)hydroxylamine

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]+	597.13692	238.9
[M+Na]+	619.11886	247.2
[M-H]-	595.12236	250.2
[M+NH4]+	614.16346	240.9
[M+K]+	635.09280	241.5
[M+H-H2O]+	579.12690	227.1
[M+HCOO]-	641.12784	249.1
[M+CH3COO]-	655.14349	245.5
[M+Na-2H]-	617.10431	240.9
[M]+	596.12909	249.4
[M]-	596.13019	249.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.13692

238.9

[M+Na]+

619.11886

247.2

[M-H]-

595.12236

250.2

[M+NH4]+

614.16346

240.9

[M+K]+

635.09280

241.5

[M+H-H2O]+

579.12690

227.1

[M+HCOO]-

641.12784

249.1

[M+CH3COO]-

655.14349

245.5

[M+Na-2H]-

617.10431

240.9

[M]+

596.12909

249.4

[M]-

596.13019

249.4

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

1360431-86-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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