CID 115485

63980-47-2

Structural Information

Molecular Formula
C31H40ClN3
SMILES
CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)CCN(C)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C31H40ClN3/c1-31(2,3)28-14-10-25(11-15-28)24-35-22-20-34(21-23-35)19-18-33(4)30(26-8-6-5-7-9-26)27-12-16-29(32)17-13-27/h5-17,30H,18-24H2,1-4H3
InChIKey
OFLDROWYKPIXSN-UHFFFAOYSA-N
Compound name
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-N-[(4-chlorophenyl)-phenylmethyl]-N-methylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.29108 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.29836 225.9
[M+Na]+ 512.28030 227.1
[M-H]- 488.28380 234.2
[M+NH4]+ 507.32490 230.3
[M+K]+ 528.25424 219.2
[M+H-H2O]+ 472.28834 212.0
[M+HCOO]- 534.28928 233.8
[M+CH3COO]- 548.30493 245.7
[M+Na-2H]- 510.26575 223.5
[M]+ 489.29053 224.7
[M]- 489.29163 224.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.