PubChemLite - Schembl2629056 (C24H19ClN6O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=CN=CN=C5)Cl

InChI

InChI=1S/C24H19ClN6O3/c25-18-13-29-20(16-10-26-14-27-11-16)21-19(18)17(12-28-21)22(32)24(34)31-8-6-30(7-9-31)23(33)15-4-2-1-3-5-15/h1-5,10-14,28H,6-9H2

InChIKey

LOFZMKGHVRDPQI-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

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]+	475.12801	207.6
[M+Na]+	497.10995	214.1
[M-H]-	473.11345	212.0
[M+NH4]+	492.15455	208.5
[M+K]+	513.08389	205.5
[M+H-H2O]+	457.11799	193.5
[M+HCOO]-	519.11893	212.0
[M+CH3COO]-	533.13458	212.8
[M+Na-2H]-	495.09540	206.6
[M]+	474.12018	206.4
[M]-	474.12128	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.12801

207.6

[M+Na]+

497.10995

214.1

[M-H]-

473.11345

212.0

[M+NH4]+

492.15455

208.5

[M+K]+

513.08389

205.5

[M+H-H2O]+

457.11799

193.5

[M+HCOO]-

519.11893

212.0

[M+CH3COO]-

533.13458

212.8

[M+Na-2H]-

495.09540

206.6

[M]+

474.12018

206.4

[M]-

474.12128

206.4

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

Schembl2629056

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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