CID 11998391

2-(4-oxocyclohexyl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C14H13NO3
SMILES
C1CC(=O)CCC1N2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C14H13NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-4,9H,5-8H2
InChIKey
PWUJQPNLEZZILN-UHFFFAOYSA-N
Compound name
2-(4-oxocyclohexyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

243.08954 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09682 152.4
[M+Na]+ 266.07876 160.6
[M-H]- 242.08226 158.6
[M+NH4]+ 261.12336 171.3
[M+K]+ 282.05270 156.6
[M+H-H2O]+ 226.08680 145.3
[M+HCOO]- 288.08774 171.4
[M+CH3COO]- 302.10339 192.0
[M+Na-2H]- 264.06421 154.1
[M]+ 243.08899 149.5
[M]- 243.09009 149.5
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