CID 74764

Hetolin hydrochloride

Structural Information

Molecular Formula
C26H25Cl3N2O
SMILES
CN1CCN(CC1)C(=O)CC(C2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H25Cl3N2O/c1-30-14-16-31(17-15-30)25(32)18-26(19-2-8-22(27)9-3-19,20-4-10-23(28)11-5-20)21-6-12-24(29)13-7-21/h2-13H,14-18H2,1H3
InChIKey
SWDPECKACXBPCX-UHFFFAOYSA-N
Compound name
3,3,3-tris(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1441
Patents

486.10324 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.11052 213.9
[M+Na]+ 509.09246 219.5
[M-H]- 485.09596 220.0
[M+NH4]+ 504.13706 219.3
[M+K]+ 525.06640 210.6
[M+H-H2O]+ 469.10050 201.7
[M+HCOO]- 531.10144 212.2
[M+CH3COO]- 545.11709 219.3
[M+Na-2H]- 507.07791 211.7
[M]+ 486.10269 213.8
[M]- 486.10379 213.8
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

patents stripe