PubChemLite - Schembl1472476 (C27H20ClF2N3O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1=C(C2=CC=CC=C2)C3=CC(=CC(=C3)F)F)C(=O)C(=O)C4=CNC5=C(C=CN=C45)Cl

InChI

InChI=1S/C27H20ClF2N3O2/c28-22-6-9-31-24-21(15-32-25(22)24)26(34)27(35)33-10-7-17(8-11-33)23(16-4-2-1-3-5-16)18-12-19(29)14-20(30)13-18/h1-6,9,12-15,32H,7-8,10-11H2

InChIKey

ANMHADZXKUGGHE-UHFFFAOYSA-N

Compound name

1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[(3,5-difluorophenyl)-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]+	492.12850	215.0
[M+Na]+	514.11044	221.9
[M-H]-	490.11394	220.3
[M+NH4]+	509.15504	219.8
[M+K]+	530.08438	211.6
[M+H-H2O]+	474.11848	201.1
[M+HCOO]-	536.11942	220.5
[M+CH3COO]-	550.13507	220.6
[M+Na-2H]-	512.09589	209.9
[M]+	491.12067	211.0
[M]-	491.12177	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.12850

215.0

[M+Na]+

514.11044

221.9

[M-H]-

490.11394

220.3

[M+NH4]+

509.15504

219.8

[M+K]+

530.08438

211.6

[M+H-H2O]+

474.11848

201.1

[M+HCOO]-

536.11942

220.5

[M+CH3COO]-

550.13507

220.6

[M+Na-2H]-

512.09589

209.9

[M]+

491.12067

211.0

[M]-

491.12177

211.0

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

Schembl1472476

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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