CID 42055

Rmi 60902

Structural Information

Molecular Formula
C21H22N2O
SMILES
CN1CCN(CC1)CC2=CC3=CC=CC=C3C(=O)C4=CC=CC=C42
InChI
InChI=1S/C21H22N2O/c1-22-10-12-23(13-11-22)15-17-14-16-6-2-3-8-19(16)21(24)20-9-5-4-7-18(17)20/h2-9,14H,10-13,15H2,1H3
InChIKey
HZTNXIYSZPBCKT-UHFFFAOYSA-N
Compound name
9-[(4-methylpiperazin-1-yl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.17322 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.18050 177.6
[M+Na]+ 341.16244 185.1
[M-H]- 317.16594 184.2
[M+NH4]+ 336.20704 190.6
[M+K]+ 357.13638 182.4
[M+H-H2O]+ 301.17048 168.6
[M+HCOO]- 363.17142 193.5
[M+CH3COO]- 377.18707 187.4
[M+Na-2H]- 339.14789 182.4
[M]+ 318.17267 173.9
[M]- 318.17377 173.9
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.