PubChemLite - Schembl13900135 (C28H25BrFN5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC(=N2)CN(CCC3=CC=C(C=C3)Br)CC4=NN=CN4CC5=CC=C(C=C5)F

InChI

InChI=1S/C28H25BrFN5/c29-24-10-5-21(6-11-24)15-16-34(18-26-14-9-23-3-1-2-4-27(23)32-26)19-28-33-31-20-35(28)17-22-7-12-25(30)13-8-22/h1-14,20H,15-19H2

InChIKey

HBKLYRXHXCINLE-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine

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]+	530.13503	221.7
[M+Na]+	552.11697	231.2
[M-H]-	528.12047	231.8
[M+NH4]+	547.16157	228.4
[M+K]+	568.09091	216.2
[M+H-H2O]+	512.12501	214.3
[M+HCOO]-	574.12595	237.9
[M+CH3COO]-	588.14160	230.2
[M+Na-2H]-	550.10242	224.7
[M]+	529.12720	241.7
[M]-	529.12830	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.13503

221.7

[M+Na]+

552.11697

231.2

[M-H]-

528.12047

231.8

[M+NH4]+

547.16157

228.4

[M+K]+

568.09091

216.2

[M+H-H2O]+

512.12501

214.3

[M+HCOO]-

574.12595

237.9

[M+CH3COO]-

588.14160

230.2

[M+Na-2H]-

550.10242

224.7

[M]+

529.12720

241.7

[M]-

529.12830

241.7

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

Schembl13900135

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe