PubChemLite - Schembl19640625 (C26H29N5O2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=N1)CCNC2CCN(CC2)C3=CC=CC(=C3C#N)C4=CC5=C(C=C4)OCCO5

InChI

InChI=1S/C26H29N5O2/c1-30-18-19(17-29-30)7-10-28-21-8-11-31(12-9-21)24-4-2-3-22(23(24)16-27)20-5-6-25-26(15-20)33-14-13-32-25/h2-6,15,17-18,21,28H,7-14H2,1H3

InChIKey

YIQQKUGTBUPKTJ-UHFFFAOYSA-N

Compound name

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[2-(1-methylpyrazol-4-yl)ethylamino]piperidin-1-yl]benzonitrile

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]+	444.23940	204.2
[M+Na]+	466.22134	210.8
[M-H]-	442.22484	209.5
[M+NH4]+	461.26594	206.8
[M+K]+	482.19528	202.1
[M+H-H2O]+	426.22938	184.4
[M+HCOO]-	488.23032	212.3
[M+CH3COO]-	502.24597	208.9
[M+Na-2H]-	464.20679	202.6
[M]+	443.23157	195.5
[M]-	443.23267	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.23940

204.2

[M+Na]+

466.22134

210.8

[M-H]-

442.22484

209.5

[M+NH4]+

461.26594

206.8

[M+K]+

482.19528

202.1

[M+H-H2O]+

426.22938

184.4

[M+HCOO]-

488.23032

212.3

[M+CH3COO]-

502.24597

208.9

[M+Na-2H]-

464.20679

202.6

[M]+

443.23157

195.5

[M]-

443.23267

195.5

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

Schembl19640625

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe