CID 9950564

Sch 40338

Structural Information

Molecular Formula
C20H22ClN3O
SMILES
CC(=O)N1CCN(CC1)C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl
InChI
InChI=1S/C20H22ClN3O/c1-14(25)23-9-11-24(12-10-23)20-18-7-6-17(21)13-16(18)5-4-15-3-2-8-22-19(15)20/h2-3,6-8,13,20H,4-5,9-12H2,1H3
InChIKey
AIESXMXVDNOKQF-UHFFFAOYSA-N
Compound name
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

355.14514 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.15242 183.8
[M+Na]+ 378.13436 191.0
[M-H]- 354.13786 187.9
[M+NH4]+ 373.17896 194.7
[M+K]+ 394.10830 187.8
[M+H-H2O]+ 338.14240 172.9
[M+HCOO]- 400.14334 190.9
[M+CH3COO]- 414.15899 191.8
[M+Na-2H]- 376.11981 185.9
[M]+ 355.14459 179.0
[M]- 355.14569 179.0
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.