PubChemLite - Schembl12752521 (C24H21BrN6O3)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)Br)CC3)N5C=NC=N5

InChI

InChI=1S/C24H21BrN6O3/c1-34-18-12-28-23(31-14-26-13-29-31)21-19(18)17(11-27-21)22(32)24(33)30-9-7-16(8-10-30)20(25)15-5-3-2-4-6-15/h2-6,11-14,27H,7-10H2,1H3

InChIKey

JKKPMOTWMNUWNZ-UHFFFAOYSA-N

Compound name

1-[4-[bromo(phenyl)methylidene]piperidin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-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]+	521.09318	208.8
[M+Na]+	543.07512	216.6
[M-H]-	519.07862	216.7
[M+NH4]+	538.11972	213.8
[M+K]+	559.04906	204.3
[M+H-H2O]+	503.08316	204.6
[M+HCOO]-	565.08410	217.8
[M+CH3COO]-	579.09975	216.4
[M+Na-2H]-	541.06057	206.4
[M]+	520.08535	224.9
[M]-	520.08645	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.09318

208.8

[M+Na]+

543.07512

216.6

[M-H]-

519.07862

216.7

[M+NH4]+

538.11972

213.8

[M+K]+

559.04906

204.3

[M+H-H2O]+

503.08316

204.6

[M+HCOO]-

565.08410

217.8

[M+CH3COO]-

579.09975

216.4

[M+Na-2H]-

541.06057

206.4

[M]+

520.08535

224.9

[M]-

520.08645

224.9

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

Schembl12752521

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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