1152131-73-1 (C26H17ClFN3O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=CC=C(O5)C(=O)O)Cl

InChI

InChI=1S/C26H17ClFN3O4/c27-20-12-18(5-7-23(20)34-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(35-22)26(32)33/h1-12,14H,13H2,(H,32,33)(H,29,30,31)

InChIKey

ALLDUFLYKPDTCS-UHFFFAOYSA-N

Compound name

5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-carboxylic acid

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]+	490.09645	214.4
[M+Na]+	512.07839	224.4
[M-H]-	488.08189	224.6
[M+NH4]+	507.12299	219.6
[M+K]+	528.05233	217.5
[M+H-H2O]+	472.08643	201.9
[M+HCOO]-	534.08737	228.7
[M+CH3COO]-	548.10302	222.9
[M+Na-2H]-	510.06384	215.9
[M]+	489.08862	220.5
[M]-	489.08972	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.09645

214.4

[M+Na]+

512.07839

224.4

[M-H]-

488.08189

224.6

[M+NH4]+

507.12299

219.6

[M+K]+

528.05233

217.5

[M+H-H2O]+

472.08643

201.9

[M+HCOO]-

534.08737

228.7

[M+CH3COO]-

548.10302

222.9

[M+Na-2H]-

510.06384

215.9

[M]+

489.08862

220.5

[M]-

489.08972

220.5

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

1152131-73-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe