PubChemLite - 2-amino-1-(5-bromo-2-pyridinyl)-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C25H26BrN5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26BrN5O/c1-25(2)11-19-23(20(32)12-25)22(15-5-8-17(9-6-15)30(3)4)18(13-27)24(28)31(19)21-10-7-16(26)14-29-21/h5-10,14,22H,11-12,28H2,1-4H3

InChIKey

PHESOESNCSHEQN-UHFFFAOYSA-N

Compound name

2-amino-1-(5-bromopyridin-2-yl)-4-[4-(dimethylamino)phenyl]-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]+	492.13936	211.5
[M+Na]+	514.12130	223.3
[M-H]-	490.12480	218.1
[M+NH4]+	509.16590	221.1
[M+K]+	530.09524	207.6
[M+H-H2O]+	474.12934	199.9
[M+HCOO]-	536.13028	224.4
[M+CH3COO]-	550.14593	219.0
[M+Na-2H]-	512.10675	210.9
[M]+	491.13153	221.2
[M]-	491.13263	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.13936

211.5

[M+Na]+

514.12130

223.3

[M-H]-

490.12480

218.1

[M+NH4]+

509.16590

221.1

[M+K]+

530.09524

207.6

[M+H-H2O]+

474.12934

199.9

[M+HCOO]-

536.13028

224.4

[M+CH3COO]-

550.14593

219.0

[M+Na-2H]-

512.10675

210.9

[M]+

491.13153

221.2

[M]-

491.13263

221.2

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

2-amino-1-(5-bromo-2-pyridinyl)-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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