CID 6857954

5h-dibenzo(a,d)cyclooctene, 10,11,12-trihydro-3-(3-(4-methylpiperazinyl)propyl)-, dihydrochloride

Structural Information

Molecular Formula
C24H32N2
SMILES
CN1CCN(CC1)CCCC2=CC3=C(CC4=C(C=CCC4)/C=C\C3)C=C2
InChI
InChI=1S/C24H32N2/c1-25-14-16-26(17-15-25)13-5-6-20-11-12-24-19-23-8-3-2-7-21(23)9-4-10-22(24)18-20/h2,4,7,9,11-12,18H,3,5-6,8,10,13-17,19H2,1H3/b9-4-
InChIKey
MEWSIHHHEWIKIE-WTKPLQERSA-N
Compound name
1-methyl-4-[3-[(10Z)-6-tricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13-hexaenyl]propyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.25656 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.26384 176.3
[M+Na]+ 371.24578 179.3
[M-H]- 347.24928 177.8
[M+NH4]+ 366.29038 181.6
[M+K]+ 387.21972 176.9
[M+H-H2O]+ 331.25382 169.9
[M+HCOO]- 393.25476 181.1
[M+CH3COO]- 407.27041 178.5
[M+Na-2H]- 369.23123 174.5
[M]+ 348.25601 173.5
[M]- 348.25711 173.5
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.