CID 3044284

Rmi 61194

Structural Information

Molecular Formula
C26H21ClN2O2
SMILES
C1CN(CCN1C2=CC3=CC=CC=C3C(=O)C4=CC=CC=C42)C(=O)C5=CC=CC=C5Cl
InChI
InChI=1S/C26H21ClN2O2/c27-23-12-6-5-11-22(23)26(31)29-15-13-28(14-16-29)24-17-18-7-1-2-8-19(18)25(30)21-10-4-3-9-20(21)24/h1-12,17H,13-16H2
InChIKey
WKPZHDZGKIMWNR-UHFFFAOYSA-N
Compound name
9-[4-(2-chlorobenzoyl)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

428.12915 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.13643 204.9
[M+Na]+ 451.11837 213.7
[M-H]- 427.12187 213.8
[M+NH4]+ 446.16297 214.0
[M+K]+ 467.09231 209.6
[M+H-H2O]+ 411.12641 194.2
[M+HCOO]- 473.12735 215.4
[M+CH3COO]- 487.14300 213.0
[M+Na-2H]- 449.10382 207.1
[M]+ 428.12860 202.9
[M]- 428.12970 202.9
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.