PubChemLite - 361196-03-4 (C25H26ClN3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC=C1)NC(=O)C2=C(NC3=C(C2C4=CC(=CC=C4)Cl)C(=O)CC(C3)(C)C)C

InChI

InChI=1S/C25H26ClN3O2/c1-14-8-9-27-20(10-14)29-24(31)21-15(2)28-18-12-25(3,4)13-19(30)23(18)22(21)16-6-5-7-17(26)11-16/h5-11,22,28H,12-13H2,1-4H3,(H,27,29,31)

InChIKey

IEPDSHZEDUXBDJ-UHFFFAOYSA-N

Compound name

4-(3-chlorophenyl)-2,7,7-trimethyl-N-(4-methylpyridin-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-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]+	436.17864	207.3
[M+Na]+	458.16058	215.5
[M-H]-	434.16408	213.6
[M+NH4]+	453.20518	217.1
[M+K]+	474.13452	207.3
[M+H-H2O]+	418.16862	196.7
[M+HCOO]-	480.16956	216.4
[M+CH3COO]-	494.18521	214.8
[M+Na-2H]-	456.14603	206.6
[M]+	435.17081	206.7
[M]-	435.17191	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.17864

207.3

[M+Na]+

458.16058

215.5

[M-H]-

434.16408

213.6

[M+NH4]+

453.20518

217.1

[M+K]+

474.13452

207.3

[M+H-H2O]+

418.16862

196.7

[M+HCOO]-

480.16956

216.4

[M+CH3COO]-

494.18521

214.8

[M+Na-2H]-

456.14603

206.6

[M]+

435.17081

206.7

[M]-

435.17191

206.7

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

361196-03-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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