PubChemLite - 231278-84-5 (C26H17ClFN3O3)

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)Cl

InChI

InChI=1S/C26H17ClFN3O3/c27-22-12-19(5-8-25(22)33-14-16-2-1-3-18(28)10-16)31-26-21-11-17(4-7-23(21)29-15-30-26)24-9-6-20(13-32)34-24/h1-13,15H,14H2,(H,29,30,31)

InChIKey

XQPZOUAAXRXPAM-UHFFFAOYSA-N

Compound name

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

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]+	474.10152	213.9
[M+Na]+	496.08346	225.0
[M-H]-	472.08696	225.0
[M+NH4]+	491.12806	220.5
[M+K]+	512.05740	217.2
[M+H-H2O]+	456.09150	200.7
[M+HCOO]-	518.09244	230.3
[M+CH3COO]-	532.10809	223.1
[M+Na-2H]-	494.06891	216.2
[M]+	473.09369	220.6
[M]-	473.09479	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.10152

213.9

[M+Na]+

496.08346

225.0

[M-H]-

472.08696

225.0

[M+NH4]+

491.12806

220.5

[M+K]+

512.05740

217.2

[M+H-H2O]+

456.09150

200.7

[M+HCOO]-

518.09244

230.3

[M+CH3COO]-

532.10809

223.1

[M+Na-2H]-

494.06891

216.2

[M]+

473.09369

220.6

[M]-

473.09479

220.6

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

231278-84-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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