CID 2850101

2-{[(4-methoxyphenyl)amino]methyl}hexahydro-1h-isoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C16H20N2O3
SMILES
COC1=CC=C(C=C1)NCN2C(=O)C3CCCCC3C2=O
InChI
InChI=1S/C16H20N2O3/c1-21-12-8-6-11(7-9-12)17-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h6-9,13-14,17H,2-5,10H2,1H3
InChIKey
XFUVKWSRHRQBNM-UHFFFAOYSA-N
Compound name
2-[(4-methoxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

288.1474 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.154676 165.8
[M+Na]+ 311.136618 171.7
[M-H]- 287.140124 171.4
[M+NH4]+ 306.181223 182.4
[M+K]+ 327.110558 167.9
[M+H-H2O]+ 271.144660 157.8
[M+HCOO]- 333.145601 184.9
[M+CH3COO]- 347.161251 203.8
[M+Na-2H]- 309.122066 167.1
[M]+ 288.14685142 163.6
[M]- 288.14794858 163.6
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.