CID 3044292

Rmi 60995

Structural Information

Molecular Formula
C26H23ClN2O
SMILES
C1CN(CCN1CC2=CC=C(C=C2)Cl)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53
InChI
InChI=1S/C26H23ClN2O/c27-21-11-9-19(10-12-21)18-28-13-15-29(16-14-28)25-17-20-5-1-2-6-22(20)26(30)24-8-4-3-7-23(24)25/h1-12,17H,13-16,18H2
InChIKey
YLJNSDXCKGWDGW-UHFFFAOYSA-N
Compound name
9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]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

414.1499 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.15718 204.0
[M+Na]+ 437.13912 212.9
[M-H]- 413.14262 212.6
[M+NH4]+ 432.18372 213.8
[M+K]+ 453.11306 207.8
[M+H-H2O]+ 397.14716 193.0
[M+HCOO]- 459.14810 214.9
[M+CH3COO]- 473.16375 212.2
[M+Na-2H]- 435.12457 206.9
[M]+ 414.14935 201.7
[M]- 414.15045 201.7
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.