Schembl19779870 (C25H24N4O5)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C(C1=O)C(=O)NC2=CC=CC(=C2C#N)C3=CC4=C(C=C3)OCCO4)CNCCO

InChI

InChI=1S/C25H24N4O5/c1-29-15-16(14-27-7-8-30)11-19(25(29)32)24(31)28-21-4-2-3-18(20(21)13-26)17-5-6-22-23(12-17)34-10-9-33-22/h2-6,11-12,15,27,30H,7-10,14H2,1H3,(H,28,31)

InChIKey

CAWQORGXRONNAU-UHFFFAOYSA-N

Compound name

N-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide

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]+	461.181956	216.3
[M+Na]+	483.163898	224.0
[M-H]-	459.167404	222.0
[M+NH4]+	478.208503	218.9
[M+K]+	499.137838	218.4
[M+H-H2O]+	443.171940	198.2
[M+HCOO]-	505.172881	228.6
[M+CH3COO]-	519.188531	245.2
[M+Na-2H]-	481.149346	217.1
[M]+	460.17413142	212.1
[M]-	460.17522858	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.181956

216.3

[M+Na]+

483.163898

224.0

[M-H]-

459.167404

222.0

[M+NH4]+

478.208503

218.9

[M+K]+

499.137838

218.4

[M+H-H2O]+

443.171940

198.2

[M+HCOO]-

505.172881

228.6

[M+CH3COO]-

519.188531

245.2

[M+Na-2H]-

481.149346

217.1

[M]+

460.17413142

212.1

[M]-

460.17522858

212.1

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

Schembl19779870

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe