PubChemLite - Schembl1473270 (C25H19N5O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1=C(C#N)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)C5=NC=CS5

InChI

InChI=1S/C25H19N5O2S/c26-14-19(16-4-2-1-3-5-16)17-7-11-30(12-8-17)25(32)23(31)20-15-29-21-18(6-9-27-22(20)21)24-28-10-13-33-24/h1-6,9-10,13,15,29H,7-8,11-12H2

InChIKey

WTPJXJNTZJXLCC-UHFFFAOYSA-N

Compound name

2-[1-[2-oxo-2-[7-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]acetyl]piperidin-4-ylidene]-2-phenylacetonitrile

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]+	454.13323	213.7
[M+Na]+	476.11517	222.1
[M-H]-	452.11867	217.9
[M+NH4]+	471.15977	218.9
[M+K]+	492.08911	211.6
[M+H-H2O]+	436.12321	196.6
[M+HCOO]-	498.12415	218.8
[M+CH3COO]-	512.13980	218.2
[M+Na-2H]-	474.10062	207.4
[M]+	453.12540	206.2
[M]-	453.12650	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.13323

213.7

[M+Na]+

476.11517

222.1

[M-H]-

452.11867

217.9

[M+NH4]+

471.15977

218.9

[M+K]+

492.08911

211.6

[M+H-H2O]+

436.12321

196.6

[M+HCOO]-

498.12415

218.8

[M+CH3COO]-

512.13980

218.2

[M+Na-2H]-

474.10062

207.4

[M]+

453.12540

206.2

[M]-

453.12650

206.2

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

Schembl1473270

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe