CID 6729

Buclizine

Structural Information

Molecular Formula
C28H33ClN2
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

compound 2d structure
8
Annotation Hits

34
References

8111
Patents

432.23322 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.24050 210.5
[M+Na]+ 455.22244 213.9
[M-H]- 431.22594 218.1
[M+NH4]+ 450.26704 217.1
[M+K]+ 471.19638 205.2
[M+H-H2O]+ 415.23048 197.6
[M+HCOO]- 477.23142 218.0
[M+CH3COO]- 491.24707 216.6
[M+Na-2H]- 453.20789 209.6
[M]+ 432.23267 207.7
[M]- 432.23377 207.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe