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]+ 356.152416 183.8
[M+Na]+ 378.134358 191.0
[M-H]- 354.137864 187.9
[M+NH4]+ 373.178963 194.7
[M+K]+ 394.108298 187.8
[M+H-H2O]+ 338.142400 172.9
[M+HCOO]- 400.143341 190.9
[M+CH3COO]- 414.158991 191.8
[M+Na-2H]- 376.119806 185.9
[M]+ 355.14459142 179.0
[M]- 355.14568858 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

literature stripe

Patent stripe

patents stripe