CID 1726571

Hexyl 2-(2-methoxyphenyl)-1,3-dioxoisoindoline-5-carboxylate

Structural Information

Molecular Formula
C22H23NO5
SMILES
CCCCCCOC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C3=CC=CC=C3OC
InChI
InChI=1S/C22H23NO5/c1-3-4-5-8-13-28-22(26)15-11-12-16-17(14-15)21(25)23(20(16)24)18-9-6-7-10-19(18)27-2/h6-7,9-12,14H,3-5,8,13H2,1-2H3
InChIKey
WIMLVZGXOBORBC-UHFFFAOYSA-N
Compound name
hexyl 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.15762 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.164896 190.9
[M+Na]+ 404.146838 198.5
[M-H]- 380.150344 197.2
[M+NH4]+ 399.191443 204.2
[M+K]+ 420.120778 194.3
[M+H-H2O]+ 364.154880 182.2
[M+HCOO]- 426.155821 210.7
[M+CH3COO]- 440.171471 220.5
[M+Na-2H]- 402.132286 189.7
[M]+ 381.15707142 197.5
[M]- 381.15816858 197.5
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.