PubChemLite - Brn 4605827 (C29H29ClFN3O)

Structural Information

Molecular Formula

SMILES

C1CN2CC3=C(CC2CN1CCOC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)Cl)C6=CC=CC=C6N3

InChI

InChI=1S/C29H29ClFN3O/c30-22-9-5-20(6-10-22)29(21-7-11-23(31)12-8-21)35-16-15-33-13-14-34-19-28-26(17-24(34)18-33)25-3-1-2-4-27(25)32-28/h1-12,24,29,32H,13-19H2

InChIKey

ONMKXTTZVMEHCS-UHFFFAOYSA-N

Compound name

6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene

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]+	490.20558	218.4
[M+Na]+	512.18752	224.2
[M-H]-	488.19102	222.2
[M+NH4]+	507.23212	225.3
[M+K]+	528.16146	213.4
[M+H-H2O]+	472.19556	204.1
[M+HCOO]-	534.19650	221.8
[M+CH3COO]-	548.21215	223.1
[M+Na-2H]-	510.17297	216.4
[M]+	489.19775	215.9
[M]-	489.19885	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.20558

218.4

[M+Na]+

512.18752

224.2

[M-H]-

488.19102

222.2

[M+NH4]+

507.23212

225.3

[M+K]+

528.16146

213.4

[M+H-H2O]+

472.19556

204.1

[M+HCOO]-

534.19650

221.8

[M+CH3COO]-

548.21215

223.1

[M+Na-2H]-

510.17297

216.4

[M]+

489.19775

215.9

[M]-

489.19885

215.9

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

Brn 4605827

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe