915941-95-6 (C26H22ClN5O3)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C

InChI

InChI=1S/C26H22ClN5O3/c1-3-34-25-12-22-20(11-23(25)31-16(2)33)26(17(13-28)14-30-22)32-18-7-8-24(21(27)10-18)35-15-19-6-4-5-9-29-19/h4-12,14H,3,15H2,1-2H3,(H,30,32)(H,31,33)

InChIKey

YUNSMEPCTRVPTN-UHFFFAOYSA-N

Compound name

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide

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]+	488.148376	220.1
[M+Na]+	510.130318	229.5
[M-H]-	486.133824	224.5
[M+NH4]+	505.174923	224.3
[M+K]+	526.104258	220.1
[M+H-H2O]+	470.138360	201.7
[M+HCOO]-	532.139301	231.7
[M+CH3COO]-	546.154951	225.4
[M+Na-2H]-	508.115766	221.3
[M]+	487.14055142	219.6
[M]-	487.14164858	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.148376

220.1

[M+Na]+

510.130318

229.5

[M-H]-

486.133824

224.5

[M+NH4]+

505.174923

224.3

[M+K]+

526.104258

220.1

[M+H-H2O]+

470.138360

201.7

[M+HCOO]-

532.139301

231.7

[M+CH3COO]-

546.154951

225.4

[M+Na-2H]-

508.115766

221.3

[M]+

487.14055142

219.6

[M]-

487.14164858

219.6

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

915941-95-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe