PubChemLite - Schembl6703046 (C24H27ClN4O3)

Structural Information

Molecular Formula

SMILES

CN(C)N1C=C(C(=O)C2=C1C=CC(=C2)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H27ClN4O3/c1-27(2)29-16-21(24(31)26-14-17-3-6-19(25)7-4-17)23(30)20-13-18(5-8-22(20)29)15-28-9-11-32-12-10-28/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,26,31)

InChIKey

BHRUUQJMPKZAFL-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(dimethylamino)-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]+	455.18443	211.3
[M+Na]+	477.16637	216.6
[M-H]-	453.16987	220.0
[M+NH4]+	472.21097	217.2
[M+K]+	493.14031	211.9
[M+H-H2O]+	437.17441	199.1
[M+HCOO]-	499.17535	222.9
[M+CH3COO]-	513.19100	218.5
[M+Na-2H]-	475.15182	212.3
[M]+	454.17660	213.5
[M]-	454.17770	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.18443

211.3

[M+Na]+

477.16637

216.6

[M-H]-

453.16987

220.0

[M+NH4]+

472.21097

217.2

[M+K]+

493.14031

211.9

[M+H-H2O]+

437.17441

199.1

[M+HCOO]-

499.17535

222.9

[M+CH3COO]-

513.19100

218.5

[M+Na-2H]-

475.15182

212.3

[M]+

454.17660

213.5

[M]-

454.17770

213.5

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

Schembl6703046

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe