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]+ 362.13868 184.9
[M+Na]+ 384.12062 190.9
[M-H]- 360.12412 193.7
[M+NH4]+ 379.16522 197.9
[M+K]+ 400.09456 185.8
[M+H-H2O]+ 344.12866 175.2
[M+HCOO]- 406.12960 202.8
[M+CH3COO]- 420.14525 214.7
[M+Na-2H]- 382.10607 184.3
[M]+ 361.13085 184.1
[M]- 361.13195 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.