PubChemLite - Schembl6844298 (C25H26ClN5O3S)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=NC=CN=C3)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H26ClN5O3S/c1-3-31-14-20(24(34)29-11-16-4-6-17(26)7-5-16)23(33)19-10-18(35-25(19)31)13-30(2)15-22(32)21-12-27-8-9-28-21/h4-10,12,14,22,32H,3,11,13,15H2,1-2H3,(H,29,34)

InChIKey

IRGIOMKNDVPETI-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-ethyl-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-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]+	512.15178	218.7
[M+Na]+	534.13372	226.3
[M-H]-	510.13722	226.3
[M+NH4]+	529.17832	224.6
[M+K]+	550.10766	219.3
[M+H-H2O]+	494.14176	208.7
[M+HCOO]-	556.14270	229.0
[M+CH3COO]-	570.15835	226.0
[M+Na-2H]-	532.11917	217.9
[M]+	511.14395	227.7
[M]-	511.14505	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.15178

218.7

[M+Na]+

534.13372

226.3

[M-H]-

510.13722

226.3

[M+NH4]+

529.17832

224.6

[M+K]+

550.10766

219.3

[M+H-H2O]+

494.14176

208.7

[M+HCOO]-

556.14270

229.0

[M+CH3COO]-

570.15835

226.0

[M+Na-2H]-

532.11917

217.9

[M]+

511.14395

227.7

[M]-

511.14505

227.7

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

Schembl6844298

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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