CID 43610

61356-04-5

Structural Information

Molecular Formula
C21H26N2O3
SMILES
C1CCN(CC1)CCOC2=CC=CC(=C2)N3C(=O)C4CC=CCC4C3=O
InChI
InChI=1S/C21H26N2O3/c24-20-18-9-2-3-10-19(18)21(25)23(20)16-7-6-8-17(15-16)26-14-13-22-11-4-1-5-12-22/h2-3,6-8,15,18-19H,1,4-5,9-14H2
InChIKey
AAGDNXXISDPRQF-UHFFFAOYSA-N
Compound name
2-[3-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.19434 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 186.7
[M+Na]+ 377.18356 190.3
[M-H]- 353.18706 192.8
[M+NH4]+ 372.22816 198.6
[M+K]+ 393.15750 185.1
[M+H-H2O]+ 337.19160 175.9
[M+HCOO]- 399.19254 199.9
[M+CH3COO]- 413.20819 194.7
[M+Na-2H]- 375.16901 184.4
[M]+ 354.19379 181.6
[M]- 354.19489 181.6
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.