CID 3043097

55037-77-9

Structural Information

Molecular Formula
C22H27ClN2
SMILES
C1CCC2=C(CC1)C=C(C=C2)CN3CCN(CC3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C22H27ClN2/c23-21-7-4-8-22(16-21)25-13-11-24(12-14-25)17-18-9-10-19-5-2-1-3-6-20(19)15-18/h4,7-10,15-16H,1-3,5-6,11-14,17H2
InChIKey
JYFSMUSOBKWXOL-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-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

354.18628 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19356 187.7
[M+Na]+ 377.17550 191.9
[M-H]- 353.17900 193.9
[M+NH4]+ 372.22010 198.3
[M+K]+ 393.14944 188.0
[M+H-H2O]+ 337.18354 176.6
[M+HCOO]- 399.18448 195.9
[M+CH3COO]- 413.20013 195.0
[M+Na-2H]- 375.16095 188.4
[M]+ 354.18573 179.8
[M]- 354.18683 179.8
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

No patent data available for this compound.