PubChemLite - Chembl206863 (C28H26BrF2N7O2)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC3=CC=C(C=C3)Br)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C28H26BrF2N7O2/c1-35(15-28(40,16-36-18-32-17-33-36)25-11-8-23(30)12-26(25)31)13-20-4-9-24(10-5-20)37-19-34-38(27(37)39)14-21-2-6-22(29)7-3-21/h2-12,17-19,40H,13-16H2,1H3

InChIKey

FNRVKCXKVWNQQF-UHFFFAOYSA-N

Compound name

2-[(4-bromophenyl)methyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one

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]+	610.13722	230.1
[M+Na]+	632.11916	240.2
[M-H]-	608.12266	240.1
[M+NH4]+	627.16376	231.7
[M+K]+	648.09310	226.1
[M+H-H2O]+	592.12720	222.9
[M+HCOO]-	654.12814	242.8
[M+CH3COO]-	668.14379	237.5
[M+Na-2H]-	630.10461	229.5
[M]+	609.12939	250.2
[M]-	609.13049	250.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.13722

230.1

[M+Na]+

632.11916

240.2

[M-H]-

608.12266

240.1

[M+NH4]+

627.16376

231.7

[M+K]+

648.09310

226.1

[M+H-H2O]+

592.12720

222.9

[M+HCOO]-

654.12814

242.8

[M+CH3COO]-

668.14379

237.5

[M+Na-2H]-

630.10461

229.5

[M]+

609.12939

250.2

[M]-

609.13049

250.2

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

Chembl206863

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe