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 167.5
[M+Na]+ 322.10497 174.7
[M-H]- 298.10847 173.6
[M+NH4]+ 317.14957 183.9
[M+K]+ 338.07891 171.1
[M+H-H2O]+ 282.11301 159.8
[M+HCOO]- 344.11395 186.0
[M+CH3COO]- 358.12960 203.7
[M+Na-2H]- 320.09042 167.6
[M]+ 299.11520 167.9
[M]- 299.11630 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.