PubChemLite - 311774-21-7 (C23H19BrCl2N4O)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=NC=C(C=C3)Br)N)C#N)C4=C(C=C(C=C4)Cl)Cl)C(=O)C1)C

InChI

InChI=1S/C23H19BrCl2N4O/c1-23(2)8-17-21(18(31)9-23)20(14-5-4-13(25)7-16(14)26)15(10-27)22(28)30(17)19-6-3-12(24)11-29-19/h3-7,11,20H,8-9,28H2,1-2H3

InChIKey

NYQYWBYEYCOSEO-UHFFFAOYSA-N

Compound name

2-amino-1-(5-bromopyridin-2-yl)-4-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

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]+	517.01918	209.1
[M+Na]+	539.00112	225.1
[M-H]-	515.00462	214.8
[M+NH4]+	534.04572	219.6
[M+K]+	554.97506	206.5
[M+H-H2O]+	499.00916	199.9
[M+HCOO]-	561.01010	213.7
[M+CH3COO]-	575.02575	217.2
[M+Na-2H]-	536.98657	208.4
[M]+	516.01135	221.6
[M]-	516.01245	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.01918

209.1

[M+Na]+

539.00112

225.1

[M-H]-

515.00462

214.8

[M+NH4]+

534.04572

219.6

[M+K]+

554.97506

206.5

[M+H-H2O]+

499.00916

199.9

[M+HCOO]-

561.01010

213.7

[M+CH3COO]-

575.02575

217.2

[M+Na-2H]-

536.98657

208.4

[M]+

516.01135

221.6

[M]-

516.01245

221.6

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

311774-21-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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