PubChemLite - 441783-97-7 (C25H29N3O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H29N3O2S/c1-13-7-8-26-20(9-13)28-24(30)21-15(3)27-18-11-25(5,6)12-19(29)23(18)22(21)17-10-14(2)31-16(17)4/h7-10,22,27H,11-12H2,1-6H3,(H,26,28,30)

InChIKey

MTCXQSFIPHYFDJ-UHFFFAOYSA-N

Compound name

4-(2,5-dimethylthiophen-3-yl)-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]+	436.20534	205.8
[M+Na]+	458.18728	214.2
[M-H]-	434.19078	212.9
[M+NH4]+	453.23188	217.9
[M+K]+	474.16122	206.8
[M+H-H2O]+	418.19532	197.7
[M+HCOO]-	480.19626	215.7
[M+CH3COO]-	494.21191	214.1
[M+Na-2H]-	456.17273	201.3
[M]+	435.19751	207.0
[M]-	435.19861	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.20534

205.8

[M+Na]+

458.18728

214.2

[M-H]-

434.19078

212.9

[M+NH4]+

453.23188

217.9

[M+K]+

474.16122

206.8

[M+H-H2O]+

418.19532

197.7

[M+HCOO]-

480.19626

215.7

[M+CH3COO]-

494.21191

214.1

[M+Na-2H]-

456.17273

201.3

[M]+

435.19751

207.0

[M]-

435.19861

207.0

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

441783-97-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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