CID 373268

2-(2-acetyl-3-oxobutyl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C14H13NO4
SMILES
CC(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)C(=O)C
InChI
InChI=1S/C14H13NO4/c1-8(16)12(9(2)17)7-15-13(18)10-5-3-4-6-11(10)14(15)19/h3-6,12H,7H2,1-2H3
InChIKey
XIMLYUAJDIUXCV-UHFFFAOYSA-N
Compound name
2-(2-acetyl-3-oxobutyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

259.08447 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.09175 155.3
[M+Na]+ 282.07369 163.6
[M-H]- 258.07719 158.9
[M+NH4]+ 277.11829 173.6
[M+K]+ 298.04763 161.3
[M+H-H2O]+ 242.08173 149.3
[M+HCOO]- 304.08267 174.7
[M+CH3COO]- 318.09832 197.8
[M+Na-2H]- 280.05914 155.4
[M]+ 259.08392 157.9
[M]- 259.08502 157.9
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