CID 339435

2-[3-(oxiran-2-yl)propyl]-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C13H13NO3
SMILES
C1C(O1)CCCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C13H13NO3/c15-12-10-5-1-2-6-11(10)13(16)14(12)7-3-4-9-8-17-9/h1-2,5-6,9H,3-4,7-8H2
InChIKey
DDJPULUYCYQIBS-UHFFFAOYSA-N
Compound name
2-[3-(oxiran-2-yl)propyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

231.08954 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.096816 152.7
[M+Na]+ 254.078758 163.9
[M-H]- 230.082264 160.5
[M+NH4]+ 249.123363 166.3
[M+K]+ 270.052698 160.3
[M+H-H2O]+ 214.086800 145.9
[M+HCOO]- 276.087741 173.7
[M+CH3COO]- 290.103391 193.1
[M+Na-2H]- 252.064206 157.1
[M]+ 231.08899142 158.2
[M]- 231.09008858 158.2
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