PubChemLite - 441783-93-3 (C24H26BrN3O2S2)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=C(S1)SCC)C2C3=C(CCCC3=O)NC(=C2C(=O)NC4=NC=C(C=C4)Br)C

InChI

InChI=1S/C24H26BrN3O2S2/c1-4-15-11-16(24(32-15)31-5-2)21-20(23(30)28-19-10-9-14(25)12-26-19)13(3)27-17-7-6-8-18(29)22(17)21/h9-12,21,27H,4-8H2,1-3H3,(H,26,28,30)

InChIKey

CYQMBEUCQWAYDA-UHFFFAOYSA-N

Compound name

N-(5-bromopyridin-2-yl)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-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]+	532.07228	200.2
[M+Na]+	554.05422	210.2
[M-H]-	530.05772	208.6
[M+NH4]+	549.09882	210.9
[M+K]+	570.02816	194.6
[M+H-H2O]+	514.06226	199.6
[M+HCOO]-	576.06320	204.5
[M+CH3COO]-	590.07885	209.4
[M+Na-2H]-	552.03967	198.1
[M]+	531.06445	219.9
[M]-	531.06555	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.07228

200.2

[M+Na]+

554.05422

210.2

[M-H]-

530.05772

208.6

[M+NH4]+

549.09882

210.9

[M+K]+

570.02816

194.6

[M+H-H2O]+

514.06226

199.6

[M+HCOO]-

576.06320

204.5

[M+CH3COO]-

590.07885

209.4

[M+Na-2H]-

552.03967

198.1

[M]+

531.06445

219.9

[M]-

531.06555

219.9

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

441783-93-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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