PubChemLite - Schembl6697378 (C25H25ClN2O4)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C=C(C(=O)C2=C1C(=CC(=C2)C#CCO)OC)C(=O)NCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C25H25ClN2O4/c1-4-16(2)28-15-21(25(31)27-14-17-7-9-19(26)10-8-17)24(30)20-12-18(6-5-11-29)13-22(32-3)23(20)28/h7-10,12-13,15-16,29H,4,11,14H2,1-3H3,(H,27,31)

InChIKey

GYPHKOWJZJAWFJ-UHFFFAOYSA-N

Compound name

1-butan-2-yl-N-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-8-methoxy-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]+	453.15758	211.3
[M+Na]+	475.13952	221.5
[M-H]-	451.14302	213.4
[M+NH4]+	470.18412	218.7
[M+K]+	491.11346	212.1
[M+H-H2O]+	435.14756	196.8
[M+HCOO]-	497.14850	219.2
[M+CH3COO]-	511.16415	236.1
[M+Na-2H]-	473.12497	208.4
[M]+	452.14975	211.0
[M]-	452.15085	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.15758

211.3

[M+Na]+

475.13952

221.5

[M-H]-

451.14302

213.4

[M+NH4]+

470.18412

218.7

[M+K]+

491.11346

212.1

[M+H-H2O]+

435.14756

196.8

[M+HCOO]-

497.14850

219.2

[M+CH3COO]-

511.16415

236.1

[M+Na-2H]-

473.12497

208.4

[M]+

452.14975

211.0

[M]-

452.15085

211.0

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

Schembl6697378

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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