CID 3044293

Rmi 61199

Structural Information

Molecular Formula
C25H23N3O
SMILES
C1CN(CCN1CC2=CN=CC=C2)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53
InChI
InChI=1S/C25H23N3O/c29-25-21-8-2-1-7-20(21)16-24(22-9-3-4-10-23(22)25)28-14-12-27(13-15-28)18-19-6-5-11-26-17-19/h1-11,16-17H,12-15,18H2
InChIKey
LGUXTXGRWZPGBG-UHFFFAOYSA-N
Compound name
9-[4-(pyridin-3-ylmethyl)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

381.1841 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.19138 198.0
[M+Na]+ 404.17332 205.1
[M-H]- 380.17682 205.6
[M+NH4]+ 399.21792 206.4
[M+K]+ 420.14726 200.7
[M+H-H2O]+ 364.18136 186.0
[M+HCOO]- 426.18230 212.1
[M+CH3COO]- 440.19795 205.7
[M+Na-2H]- 402.15877 202.5
[M]+ 381.18355 193.1
[M]- 381.18465 193.1
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.