PubChemLite - Emd-1204831 (C25H27N7O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=N1)C2=NN(C(=O)C=C2)CC3=CC(=CC=C3)C4=NC=C(C=N4)OCCN5CCOCC5

InChI

InChI=1S/C25H27N7O3/c1-30-18-21(14-28-30)23-5-6-24(33)32(29-23)17-19-3-2-4-20(13-19)25-26-15-22(16-27-25)35-12-9-31-7-10-34-11-8-31/h2-6,13-16,18H,7-12,17H2,1H3

InChIKey

CIUKPBWULKEZMF-UHFFFAOYSA-N

Compound name

6-(1-methylpyrazol-4-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one

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]+	474.22481	216.6
[M+Na]+	496.20675	223.0
[M-H]-	472.21025	223.2
[M+NH4]+	491.25135	213.7
[M+K]+	512.18069	215.3
[M+H-H2O]+	456.21479	200.0
[M+HCOO]-	518.21573	226.6
[M+CH3COO]-	532.23138	221.6
[M+Na-2H]-	494.19220	215.3
[M]+	473.21698	216.3
[M]-	473.21808	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.22481

216.6

[M+Na]+

496.20675

223.0

[M-H]-

472.21025

223.2

[M+NH4]+

491.25135

213.7

[M+K]+

512.18069

215.3

[M+H-H2O]+

456.21479

200.0

[M+HCOO]-

518.21573

226.6

[M+CH3COO]-

532.23138

221.6

[M+Na-2H]-

494.19220

215.3

[M]+

473.21698

216.3

[M]-

473.21808

216.3

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

Emd-1204831

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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