CID 609483

Arc 239

Structural Information

Molecular Formula
C24H29N3O3
SMILES
CC1(C2=CC=CC=C2C(=O)N(C1=O)CCN3CCN(CC3)C4=CC=CC=C4OC)C
InChI
InChI=1S/C24H29N3O3/c1-24(2)19-9-5-4-8-18(19)22(28)27(23(24)29)17-14-25-12-15-26(16-13-25)20-10-6-7-11-21(20)30-3/h4-11H,12-17H2,1-3H3
InChIKey
JFNKXGOEOQCXDM-UHFFFAOYSA-N
Compound name
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

55
References

106
Patents

407.2209 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.22818 203.9
[M+Na]+ 430.21012 210.1
[M-H]- 406.21362 209.2
[M+NH4]+ 425.25472 212.8
[M+K]+ 446.18406 204.0
[M+H-H2O]+ 390.21816 190.9
[M+HCOO]- 452.21910 215.0
[M+CH3COO]- 466.23475 210.9
[M+Na-2H]- 428.19557 203.5
[M]+ 407.22035 201.8
[M]- 407.22145 201.8
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