CID 12554408

2-(5-oxohexyl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C14H15NO3
SMILES
CC(=O)CCCCN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C14H15NO3/c1-10(16)6-4-5-9-15-13(17)11-7-2-3-8-12(11)14(15)18/h2-3,7-8H,4-6,9H2,1H3
InChIKey
HVVRQUYSKYIOJV-UHFFFAOYSA-N
Compound name
2-(5-oxohexyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

245.1052 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.11248 154.5
[M+Na]+ 268.09442 163.2
[M-H]- 244.09792 157.7
[M+NH4]+ 263.13902 173.7
[M+K]+ 284.06836 159.8
[M+H-H2O]+ 228.10246 148.1
[M+HCOO]- 290.10340 175.5
[M+CH3COO]- 304.11905 194.6
[M+Na-2H]- 266.07987 156.5
[M]+ 245.10465 157.5
[M]- 245.10575 157.5
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

patents stripe