PubChemLite - 476483-56-4 (C23H17BrF3N3O)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(C(=C(N2C3=CC=CC(=C3)C(F)(F)F)N)C#N)C4=CC=C(C=C4)Br)C(=O)C1

InChI

InChI=1S/C23H17BrF3N3O/c24-15-9-7-13(8-10-15)20-17(12-28)22(29)30(18-5-2-6-19(31)21(18)20)16-4-1-3-14(11-16)23(25,26)27/h1,3-4,7-11,20H,2,5-6,29H2

InChIKey

NDKSLAKAAIAEBE-UHFFFAOYSA-N

Compound name

2-amino-4-(4-bromophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-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]+	488.05800	214.1
[M+Na]+	510.03994	226.4
[M-H]-	486.04344	217.4
[M+NH4]+	505.08454	222.9
[M+K]+	526.01388	209.2
[M+H-H2O]+	470.04798	201.7
[M+HCOO]-	532.04892	223.5
[M+CH3COO]-	546.06457	220.6
[M+Na-2H]-	508.02539	212.4
[M]+	487.05017	218.5
[M]-	487.05127	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.05800

214.1

[M+Na]+

510.03994

226.4

[M-H]-

486.04344

217.4

[M+NH4]+

505.08454

222.9

[M+K]+

526.01388

209.2

[M+H-H2O]+

470.04798

201.7

[M+HCOO]-

532.04892

223.5

[M+CH3COO]-

546.06457

220.6

[M+Na-2H]-

508.02539

212.4

[M]+

487.05017

218.5

[M]-

487.05127

218.5

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

476483-56-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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