CID 2850446

2-[(2,5-dimethylanilino)methyl]hexahydro-1h-isoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C17H22N2O2
SMILES
CC1=CC(=C(C=C1)C)NCN2C(=O)C3CCCCC3C2=O
InChI
InChI=1S/C17H22N2O2/c1-11-7-8-12(2)15(9-11)18-10-19-16(20)13-5-3-4-6-14(13)17(19)21/h7-9,13-14,18H,3-6,10H2,1-2H3
InChIKey
SIWXVUMUYRMVTC-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylanilino)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

286.16812 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.175396 167.9
[M+Na]+ 309.157338 174.5
[M-H]- 285.160844 173.8
[M+NH4]+ 304.201943 185.1
[M+K]+ 325.131278 169.8
[M+H-H2O]+ 269.165380 160.2
[M+HCOO]- 331.166321 186.4
[M+CH3COO]- 345.181971 205.9
[M+Na-2H]- 307.142786 167.8
[M]+ 286.16757142 165.0
[M]- 286.16866858 165.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.