PubChemLite - 1h-pyrrolo[2,3-c]pyridine-5-carboxamide,1-[(4-fluorophenyl)methyl]-3-[(3-oxo-1-piperazinyl)methyl]-n-(2-propenyloxy)- (C23H24FN5O3)

Structural Information

Molecular Formula

SMILES

C=CCONC(=O)C1=NC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)F)CN4CCNC(=O)C4

InChI

InChI=1S/C23H24FN5O3/c1-2-9-32-27-23(31)20-10-19-17(13-28-8-7-25-22(30)15-28)14-29(21(19)11-26-20)12-16-3-5-18(24)6-4-16/h2-6,10-11,14H,1,7-9,12-13,15H2,(H,25,30)(H,27,31)

InChIKey

MLPBQCJAZWGYJC-UHFFFAOYSA-N

Compound name

1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-prop-2-enoxypyrrolo[2,3-c]pyridine-5-carboxamide

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]+	438.19358	205.0
[M+Na]+	460.17552	211.2
[M-H]-	436.17902	207.6
[M+NH4]+	455.22012	210.1
[M+K]+	476.14946	203.1
[M+H-H2O]+	420.18356	192.0
[M+HCOO]-	482.18450	218.2
[M+CH3COO]-	496.20015	211.2
[M+Na-2H]-	458.16097	204.0
[M]+	437.18575	203.1
[M]-	437.18685	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.19358

205.0

[M+Na]+

460.17552

211.2

[M-H]-

436.17902

207.6

[M+NH4]+

455.22012

210.1

[M+K]+

476.14946

203.1

[M+H-H2O]+

420.18356

192.0

[M+HCOO]-

482.18450

218.2

[M+CH3COO]-

496.20015

211.2

[M+Na-2H]-

458.16097

204.0

[M]+

437.18575

203.1

[M]-

437.18685

203.1

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

1h-pyrrolo[2,3-c]pyridine-5-carboxamide,1-[(4-fluorophenyl)methyl]-3-[(3-oxo-1-piperazinyl)methyl]-n-(2-propenyloxy)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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