CID 3045974

61356-01-2

Structural Information

Molecular Formula
C22H19NO4
SMILES
C1C=CCC2C1C(=O)N(C2=O)C3=CC=C(C=C3)OCC(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H19NO4/c24-20(15-6-2-1-3-7-15)14-27-17-12-10-16(11-13-17)23-21(25)18-8-4-5-9-19(18)22(23)26/h1-7,10-13,18-19H,8-9,14H2
InChIKey
KWAJMXPOBYVCEW-UHFFFAOYSA-N
Compound name
2-(4-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.1314 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.138676 184.9
[M+Na]+ 384.120618 190.9
[M-H]- 360.124124 193.7
[M+NH4]+ 379.165223 197.9
[M+K]+ 400.094558 185.8
[M+H-H2O]+ 344.128660 175.2
[M+HCOO]- 406.129601 202.8
[M+CH3COO]- 420.145251 214.7
[M+Na-2H]- 382.106066 184.3
[M]+ 361.13085142 184.1
[M]- 361.13194858 184.1
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.