PubChemLite - Schembl12751595 (C22H19ClFN3O3)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)F)CC3)Cl

InChI

InChI=1S/C22H19ClFN3O3/c1-30-16-12-26-21(23)19-17(16)15(11-25-19)20(28)22(29)27-9-7-14(8-10-27)18(24)13-5-3-2-4-6-13/h2-6,11-12,25H,7-10H2,1H3

InChIKey

UAGKNQOJFAFIBB-UHFFFAOYSA-N

Compound name

1-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[fluoro(phenyl)methylidene]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]+	428.11718	197.9
[M+Na]+	450.09912	204.9
[M-H]-	426.10262	201.7
[M+NH4]+	445.14372	205.8
[M+K]+	466.07306	197.1
[M+H-H2O]+	410.10716	186.7
[M+HCOO]-	472.10810	205.3
[M+CH3COO]-	486.12375	205.1
[M+Na-2H]-	448.08457	194.8
[M]+	427.10935	196.6
[M]-	427.11045	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.11718

197.9

[M+Na]+

450.09912

204.9

[M-H]-

426.10262

201.7

[M+NH4]+

445.14372

205.8

[M+K]+

466.07306

197.1

[M+H-H2O]+

410.10716

186.7

[M+HCOO]-

472.10810

205.3

[M+CH3COO]-

486.12375

205.1

[M+Na-2H]-

448.08457

194.8

[M]+

427.10935

196.6

[M]-

427.11045

196.6

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

Schembl12751595

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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