PubChemLite - Schembl6699095 (C28H25ClFN3O3)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)F)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H25ClFN3O3/c29-21-4-8-23(9-5-21)33-18-25(28(35)31-16-19-1-6-22(30)7-2-19)27(34)24-15-20(3-10-26(24)33)17-32-11-13-36-14-12-32/h1-10,15,18H,11-14,16-17H2,(H,31,35)

InChIKey

QAUMVCGMGMEFTP-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-N-[(4-fluorophenyl)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]+	506.16414	224.3
[M+Na]+	528.14608	230.6
[M-H]-	504.14958	233.1
[M+NH4]+	523.19068	227.1
[M+K]+	544.12002	223.0
[M+H-H2O]+	488.15412	209.4
[M+HCOO]-	550.15506	232.7
[M+CH3COO]-	564.17071	230.0
[M+Na-2H]-	526.13153	223.8
[M]+	505.15631	223.8
[M]-	505.15741	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.16414

224.3

[M+Na]+

528.14608

230.6

[M-H]-

504.14958

233.1

[M+NH4]+

523.19068

227.1

[M+K]+

544.12002

223.0

[M+H-H2O]+

488.15412

209.4

[M+HCOO]-

550.15506

232.7

[M+CH3COO]-

564.17071

230.0

[M+Na-2H]-

526.13153

223.8

[M]+

505.15631

223.8

[M]-

505.15741

223.8

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

Schembl6699095

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe