CID 89368

2-(2-ethoxyphenyl)hexahydro-1h-4,7-epoxyisoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C16H17NO4
SMILES
CCOC1=CC=CC=C1N2C(=O)C3C4CCC(C3C2=O)O4
InChI
InChI=1S/C16H17NO4/c1-2-20-10-6-4-3-5-9(10)17-15(18)13-11-7-8-12(21-11)14(13)16(17)19/h3-6,11-14H,2,7-8H2,1H3
InChIKey
QKLVXOYMOLDCNG-UHFFFAOYSA-N
Compound name
2-(2-ethoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.11575 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.123026 164.4
[M+Na]+ 310.104968 173.4
[M-H]- 286.108474 171.6
[M+NH4]+ 305.149573 185.7
[M+K]+ 326.078908 171.0
[M+H-H2O]+ 270.113010 160.3
[M+HCOO]- 332.113951 182.9
[M+CH3COO]- 346.129601 177.1
[M+Na-2H]- 308.090416 163.6
[M]+ 287.11520142 167.9
[M]- 287.11629858 167.9
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

No patent data available for this compound.