CID 49767822

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

Structural Information

Molecular Formula
C22H22N4O5
SMILES
CC(C(=O)CN1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-])N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C22H22N4O5/c1-15(25-21(28)18-4-2-3-5-19(18)22(25)29)20(27)14-23-10-12-24(13-11-23)16-6-8-17(9-7-16)26(30)31/h2-9,15H,10-14H2,1H3
InChIKey
UGIWDUZTPLCPGR-UHFFFAOYSA-N
Compound name
2-[4-[4-(4-nitrophenyl)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

422.15903 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.16631 198.9
[M+Na]+ 445.14825 201.7
[M-H]- 421.15175 204.9
[M+NH4]+ 440.19285 205.3
[M+K]+ 461.12219 193.1
[M+H-H2O]+ 405.15629 192.1
[M+HCOO]- 467.15723 212.2
[M+CH3COO]- 481.17288 221.7
[M+Na-2H]- 443.13370 198.6
[M]+ 422.15848 194.4
[M]- 422.15958 194.4
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.