CID 3043083

2-(4-phenylpiperazinomethyl)-6,7,8,9-tetrahydro-5h-benzocycloheptene maleate

Structural Information

Molecular Formula
C22H28N2
SMILES
C1CCC2=C(CC1)C=C(C=C2)CN3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C22H28N2/c1-3-7-20-12-11-19(17-21(20)8-4-1)18-23-13-15-24(16-14-23)22-9-5-2-6-10-22/h2,5-6,9-12,17H,1,3-4,7-8,13-16,18H2
InChIKey
AFPGWEAMQPUYEU-UHFFFAOYSA-N
Compound name
1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.22525 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.23253 180.7
[M+Na]+ 343.21447 182.6
[M-H]- 319.21797 187.1
[M+NH4]+ 338.25907 191.4
[M+K]+ 359.18841 179.8
[M+H-H2O]+ 303.22251 170.1
[M+HCOO]- 365.22345 193.2
[M+CH3COO]- 379.23910 188.0
[M+Na-2H]- 341.19992 182.6
[M]+ 320.22470 170.3
[M]- 320.22580 170.3
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.