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]+ 300.123026 167.5
[M+Na]+ 322.104968 174.7
[M-H]- 298.108474 173.6
[M+NH4]+ 317.149573 183.9
[M+K]+ 338.078908 171.1
[M+H-H2O]+ 282.113010 159.8
[M+HCOO]- 344.113951 186.0
[M+CH3COO]- 358.129601 203.7
[M+Na-2H]- 320.090416 167.6
[M]+ 299.11520142 167.9
[M]- 299.11629858 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.