PubChemLite - Schembl6791651 (C26H25ClFN3O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCF)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H25ClFN3O3/c1-30-17-23(26(33)29-15-18-4-6-21(27)7-5-18)25(32)22-14-19(16-31-9-11-34-12-10-31)13-20(24(22)30)3-2-8-28/h4-7,13-14,17H,8-12,15-16H2,1H3,(H,29,33)

InChIKey

AHTWPTOJRMBDCN-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-(3-fluoroprop-1-ynyl)-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-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]+	482.16414	215.1
[M+Na]+	504.14608	224.4
[M-H]-	480.14958	217.3
[M+NH4]+	499.19068	218.7
[M+K]+	520.12002	213.8
[M+H-H2O]+	464.15412	196.7
[M+HCOO]-	526.15506	218.7
[M+CH3COO]-	540.17071	219.6
[M+Na-2H]-	502.13153	212.4
[M]+	481.15631	209.6
[M]-	481.15741	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.16414

215.1

[M+Na]+

504.14608

224.4

[M-H]-

480.14958

217.3

[M+NH4]+

499.19068

218.7

[M+K]+

520.12002

213.8

[M+H-H2O]+

464.15412

196.7

[M+HCOO]-

526.15506

218.7

[M+CH3COO]-

540.17071

219.6

[M+Na-2H]-

502.13153

212.4

[M]+

481.15631

209.6

[M]-

481.15741

209.6

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

Schembl6791651

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe