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]+ 258.112476 156.0
[M+Na]+ 280.094418 162.3
[M-H]- 256.097924 163.3
[M+NH4]+ 275.139023 173.2
[M+K]+ 296.068358 162.0
[M+H-H2O]+ 240.102460 149.6
[M+HCOO]- 302.103401 174.1
[M+CH3COO]- 316.119051 167.5
[M+Na-2H]- 278.079866 157.0
[M]+ 257.10465142 150.6
[M]- 257.10574858 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.