PubChemLite - Schembl6697650 (C25H25ClN2O5)

Structural Information

Molecular Formula

SMILES

COCCOCCN1C=C(C(=O)C2=C1C=CC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C25H25ClN2O5/c1-32-13-14-33-12-10-28-17-22(25(31)27-16-19-4-7-20(26)8-5-19)24(30)21-15-18(3-2-11-29)6-9-23(21)28/h4-9,15,17,29H,10-14,16H2,1H3,(H,27,31)

InChIKey

ULVVCKIFPCOWHU-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-[2-(2-methoxyethoxy)ethyl]-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]+	469.15248	212.0
[M+Na]+	491.13442	221.5
[M-H]-	467.13792	213.6
[M+NH4]+	486.17902	218.5
[M+K]+	507.10836	212.2
[M+H-H2O]+	451.14246	196.8
[M+HCOO]-	513.14340	220.9
[M+CH3COO]-	527.15905	236.0
[M+Na-2H]-	489.11987	211.1
[M]+	468.14465	213.1
[M]-	468.14575	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.15248

212.0

[M+Na]+

491.13442

221.5

[M-H]-

467.13792

213.6

[M+NH4]+

486.17902

218.5

[M+K]+

507.10836

212.2

[M+H-H2O]+

451.14246

196.8

[M+HCOO]-

513.14340

220.9

[M+CH3COO]-

527.15905

236.0

[M+Na-2H]-

489.11987

211.1

[M]+

468.14465

213.1

[M]-

468.14575

213.1

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

Schembl6697650

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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