PubChemLite - 848133-17-5 (C31H29ClFN5O3)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl)C#N)NC(=O)/C=C/CN(C)C

InChI

InChI=1S/C31H29ClFN5O3/c1-4-40-29-16-26-24(15-27(29)37-30(39)9-6-12-38(2)3)31(21(17-34)18-35-26)36-23-10-11-28(25(32)14-23)41-19-20-7-5-8-22(33)13-20/h5-11,13-16,18H,4,12,19H2,1-3H3,(H,35,36)(H,37,39)/b9-6+

InChIKey

NERXPXBELDBEPZ-RMKNXTFCSA-N

Compound name

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

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]+	574.20158	241.3
[M+Na]+	596.18352	253.9
[M+NH4]+	591.22812	242.5
[M+K]+	612.15746	240.9
[M-H]-	572.18702	239.2
[M+Na-2H]-	594.16897	244.4
[M]+	573.19375	241.9
[M]-	573.19485	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.20158

241.3

[M+Na]+

596.18352

253.9

[M+NH4]+

591.22812

242.5

[M+K]+

612.15746

240.9

[M-H]-

572.18702

239.2

[M+Na-2H]-

594.16897

244.4

[M]+

573.19375

241.9

[M]-

573.19485

241.9

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

848133-17-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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