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]+	462.132736	206.9
[M+Na]+	484.114678	213.7
[M-H]-	460.118184	214.0
[M+NH4]+	479.159283	210.7
[M+K]+	500.088618	206.9
[M+H-H2O]+	444.122720	194.9
[M+HCOO]-	506.123661	213.0
[M+CH3COO]-	520.139311	213.4
[M+Na-2H]-	482.100126	202.2
[M]+	461.12491142	207.0
[M]-	461.12600858	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.132736

206.9

[M+Na]+

484.114678

213.7

[M-H]-

460.118184

214.0

[M+NH4]+

479.159283

210.7

[M+K]+

500.088618

206.9

[M+H-H2O]+

444.122720

194.9

[M+HCOO]-

506.123661

213.0

[M+CH3COO]-

520.139311

213.4

[M+Na-2H]-

482.100126

202.2

[M]+

461.12491142

207.0

[M]-

461.12600858

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