PubChemLite - 2-chloro-n,n-dimethyl-5-[[3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzamide (C26H24ClN5O3)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC3=CC=CC=C3C=C2)C4=CC(=C(C=C4)Cl)C(=O)N(C)C

InChI

InChI=1S/C26H24ClN5O3/c1-16-28-25(30-29-16)23(33)14-24(34)32(15-17-8-9-18-6-4-5-7-19(18)12-17)20-10-11-22(27)21(13-20)26(35)31(2)3/h4-13H,14-15H2,1-3H3,(H,28,29,30)

InChIKey

DQDGQQUUYGYURL-UHFFFAOYSA-N

Compound name

2-chloro-N,N-dimethyl-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzamide

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]+	490.16405	215.6
[M+Na]+	512.14599	221.8
[M-H]-	488.14949	224.2
[M+NH4]+	507.19059	221.7
[M+K]+	528.11993	216.4
[M+H-H2O]+	472.15403	204.1
[M+HCOO]-	534.15497	230.0
[M+CH3COO]-	548.17062	246.1
[M+Na-2H]-	510.13144	214.6
[M]+	489.15622	222.2
[M]-	489.15732	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.16405

215.6

[M+Na]+

512.14599

221.8

[M-H]-

488.14949

224.2

[M+NH4]+

507.19059

221.7

[M+K]+

528.11993

216.4

[M+H-H2O]+

472.15403

204.1

[M+HCOO]-

534.15497

230.0

[M+CH3COO]-

548.17062

246.1

[M+Na-2H]-

510.13144

214.6

[M]+

489.15622

222.2

[M]-

489.15732

222.2

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

2-chloro-n,n-dimethyl-5-[[3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe