Chembl3706535 (C26H18ClFN4O3)

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)CN=O)Cl

InChI

InChI=1S/C26H18ClFN4O3/c27-22-12-19(5-8-25(22)34-14-16-2-1-3-18(28)10-16)32-26-21-11-17(4-7-23(21)29-15-30-26)24-9-6-20(35-24)13-31-33/h1-12,15H,13-14H2,(H,29,30,32)

InChIKey

GZUMUKHYSKSWHS-UHFFFAOYSA-N

Compound name

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(nitrosomethyl)furan-2-yl]quinazolin-4-amine

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]+	489.112406	217.2
[M+Na]+	511.094348	227.8
[M-H]-	487.097854	229.5
[M+NH4]+	506.138953	223.5
[M+K]+	527.068288	220.8
[M+H-H2O]+	471.102390	203.4
[M+HCOO]-	533.103331	236.0
[M+CH3COO]-	547.118981	226.4
[M+Na-2H]-	509.079796	220.7
[M]+	488.10458142	225.1
[M]-	488.10567858	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.112406

217.2

[M+Na]+

511.094348

227.8

[M-H]-

487.097854

229.5

[M+NH4]+

506.138953

223.5

[M+K]+

527.068288

220.8

[M+H-H2O]+

471.102390

203.4

[M+HCOO]-

533.103331

236.0

[M+CH3COO]-

547.118981

226.4

[M+Na-2H]-

509.079796

220.7

[M]+

488.10458142

225.1

[M]-

488.10567858

225.1

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

Chembl3706535

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe