PubChemLite - Schembl12215248 (C24H18ClFN8O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=NC(=CC3=CC=CC=C32)Cl)C(=O)C(=O)C4=CNC5=C4C(=CN=C5N6C=CN=N6)F

InChI

InChI=1S/C24H18ClFN8O2/c25-18-11-14-3-1-2-4-15(14)22(30-18)32-7-9-33(10-8-32)24(36)21(35)16-12-27-20-19(16)17(26)13-28-23(20)34-6-5-29-31-34/h1-6,11-13,27H,7-10H2

InChIKey

ZSXNKWHZNWELFA-UHFFFAOYSA-N

Compound name

1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(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]+	505.12981	213.0
[M+Na]+	527.11175	223.1
[M-H]-	503.11525	216.5
[M+NH4]+	522.15635	213.6
[M+K]+	543.08569	212.8
[M+H-H2O]+	487.11979	198.0
[M+HCOO]-	549.12073	216.2
[M+CH3COO]-	563.13638	218.1
[M+Na-2H]-	525.09720	210.4
[M]+	504.12198	213.8
[M]-	504.12308	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.12981

213.0

[M+Na]+

527.11175

223.1

[M-H]-

503.11525

216.5

[M+NH4]+

522.15635

213.6

[M+K]+

543.08569

212.8

[M+H-H2O]+

487.11979

198.0

[M+HCOO]-

549.12073

216.2

[M+CH3COO]-

563.13638

218.1

[M+Na-2H]-

525.09720

210.4

[M]+

504.12198

213.8

[M]-

504.12308

213.8

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

Schembl12215248

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe