PubChemLite - Schembl2629098 (C22H18FN7O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=NC=N5)F

InChI

InChI=1S/C22H18FN7O3/c23-16-11-26-20(30-13-24-12-27-30)18-17(16)15(10-25-18)19(31)22(33)29-8-6-28(7-9-29)21(32)14-4-2-1-3-5-14/h1-5,10-13,25H,6-9H2

InChIKey

YRCPJTNMZMBEAY-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-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]+	448.15278	200.9
[M+Na]+	470.13472	207.6
[M-H]-	446.13822	204.4
[M+NH4]+	465.17932	202.9
[M+K]+	486.10866	200.2
[M+H-H2O]+	430.14276	187.3
[M+HCOO]-	492.14370	209.5
[M+CH3COO]-	506.15935	206.6
[M+Na-2H]-	468.12017	197.3
[M]+	447.14495	197.7
[M]-	447.14605	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.15278

200.9

[M+Na]+

470.13472

207.6

[M-H]-

446.13822

204.4

[M+NH4]+

465.17932

202.9

[M+K]+

486.10866

200.2

[M+H-H2O]+

430.14276

187.3

[M+HCOO]-

492.14370

209.5

[M+CH3COO]-

506.15935

206.6

[M+Na-2H]-

468.12017

197.3

[M]+

447.14495

197.7

[M]-

447.14605

197.7

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

Schembl2629098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe