CID 2853944

55680-87-0

Structural Information

Molecular Formula
C16H17NO3
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3CC=CCC3C2=O
InChI
InChI=1S/C16H17NO3/c1-2-20-12-9-7-11(8-10-12)17-15(18)13-5-3-4-6-14(13)16(17)19/h3-4,7-10,13-14H,2,5-6H2,1H3
InChIKey
RYBOWGGSLZMXJY-UHFFFAOYSA-N
Compound name
2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

271.12085 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12813 161.3
[M+Na]+ 294.11007 169.3
[M-H]- 270.11357 167.6
[M+NH4]+ 289.15467 179.2
[M+K]+ 310.08401 165.3
[M+H-H2O]+ 254.11811 153.7
[M+HCOO]- 316.11905 180.9
[M+CH3COO]- 330.13470 198.4
[M+Na-2H]- 292.09552 163.0
[M]+ 271.12030 161.3
[M]- 271.12140 161.3
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