Buclizine (C28H33ClN2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3

InChIKey

MOYGZHXDRJNJEP-UHFFFAOYSA-N

Compound name

1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenylmethyl]piperazine

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]+	433.240496	210.5
[M+Na]+	455.222438	213.9
[M-H]-	431.225944	218.1
[M+NH4]+	450.267043	217.1
[M+K]+	471.196378	205.2
[M+H-H2O]+	415.230480	197.6
[M+HCOO]-	477.231421	218.0
[M+CH3COO]-	491.247071	216.6
[M+Na-2H]-	453.207886	209.6
[M]+	432.23267142	207.7
[M]-	432.23376858	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.240496

210.5

[M+Na]+

455.222438

213.9

[M-H]-

431.225944

218.1

[M+NH4]+

450.267043

217.1

[M+K]+

471.196378

205.2

[M+H-H2O]+

415.230480

197.6

[M+HCOO]-

477.231421

218.0

[M+CH3COO]-

491.247071

216.6

[M+Na-2H]-

453.207886

209.6

[M]+

432.23267142

207.7

[M]-

432.23376858

207.7

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

Buclizine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe