PubChemLite - 361195-66-6 (C25H26BrN3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26BrN3O2/c1-14-9-10-27-20(11-14)29-24(31)21-15(2)28-18-12-25(3,4)13-19(30)23(18)22(21)16-5-7-17(26)8-6-16/h5-11,22,28H,12-13H2,1-4H3,(H,27,29,31)

InChIKey

BJRVQZZLZBNBLX-UHFFFAOYSA-N

Compound name

4-(4-bromophenyl)-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]+	480.12813	209.0
[M+Na]+	502.11007	218.1
[M-H]-	478.11357	217.4
[M+NH4]+	497.15467	220.0
[M+K]+	518.08401	204.2
[M+H-H2O]+	462.11811	204.8
[M+HCOO]-	524.11905	220.4
[M+CH3COO]-	538.13470	217.9
[M+Na-2H]-	500.09552	209.7
[M]+	479.12030	224.6
[M]-	479.12140	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.12813

209.0

[M+Na]+

502.11007

218.1

[M-H]-

478.11357

217.4

[M+NH4]+

497.15467

220.0

[M+K]+

518.08401

204.2

[M+H-H2O]+

462.11811

204.8

[M+HCOO]-

524.11905

220.4

[M+CH3COO]-

538.13470

217.9

[M+Na-2H]-

500.09552

209.7

[M]+

479.12030

224.6

[M]-

479.12140

224.6

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

361195-66-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe