CID 49767819

2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-methyl-2-oxo-propyl]isoindoline-1,3-dione

Structural Information

Molecular Formula
C23H25N3O4
SMILES
CC(C(=O)CN1CCN(CC1)C2=CC=C(C=C2)OC)N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C23H25N3O4/c1-16(26-22(28)19-5-3-4-6-20(19)23(26)29)21(27)15-24-11-13-25(14-12-24)17-7-9-18(30-2)10-8-17/h3-10,16H,11-15H2,1-2H3
InChIKey
AFMBUSSWQWLJSQ-UHFFFAOYSA-N
Compound name
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxobutan-2-yl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.1845 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.19178 198.7
[M+Na]+ 430.17372 203.6
[M-H]- 406.17722 204.5
[M+NH4]+ 425.21832 207.0
[M+K]+ 446.14766 198.7
[M+H-H2O]+ 390.18176 187.4
[M+HCOO]- 452.18270 211.0
[M+CH3COO]- 466.19835 225.6
[M+Na-2H]- 428.15917 194.8
[M]+ 407.18395 197.6
[M]- 407.18505 197.6
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

No patent data available for this compound.