CID 71756697

2-(3-oxocycloheptyl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C15H15NO3
SMILES
C1CCC(=O)CC(C1)N2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C15H15NO3/c17-11-6-2-1-5-10(9-11)16-14(18)12-7-3-4-8-13(12)15(16)19/h3-4,7-8,10H,1-2,5-6,9H2
InChIKey
YPBLZWKNRAQYQM-UHFFFAOYSA-N
Compound name
2-(3-oxocycloheptyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.1052 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.11248 156.0
[M+Na]+ 280.09442 162.3
[M-H]- 256.09792 163.3
[M+NH4]+ 275.13902 173.2
[M+K]+ 296.06836 162.0
[M+H-H2O]+ 240.10246 149.6
[M+HCOO]- 302.10340 174.1
[M+CH3COO]- 316.11905 167.5
[M+Na-2H]- 278.07987 157.0
[M]+ 257.10465 150.6
[M]- 257.10575 150.6
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.