PubChemLite - Schembl1473237 (C24H20ClN5O3)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(O1)C(=C2CCN(CC2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)Cl)C5=CC=CC=C5

InChI

InChI=1S/C24H20ClN5O3/c1-14-28-29-23(33-14)19(15-5-3-2-4-6-15)16-8-11-30(12-9-16)24(32)22(31)17-13-27-21-18(25)7-10-26-20(17)21/h2-7,10,13,27H,8-9,11-12H2,1H3

InChIKey

WNRKCJAJGYUMOD-UHFFFAOYSA-N

Compound name

1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-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]+	462.13274	206.9
[M+Na]+	484.11468	213.7
[M-H]-	460.11818	214.0
[M+NH4]+	479.15928	210.7
[M+K]+	500.08862	206.9
[M+H-H2O]+	444.12272	194.9
[M+HCOO]-	506.12366	213.0
[M+CH3COO]-	520.13931	213.4
[M+Na-2H]-	482.10013	202.2
[M]+	461.12491	207.0
[M]-	461.12601	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.13274

206.9

[M+Na]+

484.11468

213.7

[M-H]-

460.11818

214.0

[M+NH4]+

479.15928

210.7

[M+K]+

500.08862

206.9

[M+H-H2O]+

444.12272

194.9

[M+HCOO]-

506.12366

213.0

[M+CH3COO]-

520.13931

213.4

[M+Na-2H]-

482.10013

202.2

[M]+

461.12491

207.0

[M]-

461.12601

207.0

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

Schembl1473237

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe