CID 41060

54393-00-9

Structural Information

Molecular Formula
C17H17NO4
SMILES
CC(=O)COC1=CC=C(C=C1)N2C(=O)C3CC=CCC3C2=O
InChI
InChI=1S/C17H17NO4/c1-11(19)10-22-13-8-6-12(7-9-13)18-16(20)14-4-2-3-5-15(14)17(18)21/h2-3,6-9,14-15H,4-5,10H2,1H3
InChIKey
BCOUFUHXZGGFJB-UHFFFAOYSA-N
Compound name
2-[4-(2-oxopropoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.11575 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 168.6
[M+Na]+ 322.10497 180.2
[M+NH4]+ 317.14957 175.5
[M+K]+ 338.07891 175.9
[M-H]- 298.10847 170.7
[M+Na-2H]- 320.09042 172.6
[M]+ 299.11520 170.5
[M]- 299.11630 170.5
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

No patent data available for this compound.