CID 2849981

2-(3-toluidinomethyl)hexahydro-1h-isoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C16H20N2O2
SMILES
CC1=CC(=CC=C1)NCN2C(=O)C3CCCCC3C2=O
InChI
InChI=1S/C16H20N2O2/c1-11-5-4-6-12(9-11)17-10-18-15(19)13-7-2-3-8-14(13)16(18)20/h4-6,9,13-14,17H,2-3,7-8,10H2,1H3
InChIKey
MUCMBWQHFCADGR-UHFFFAOYSA-N
Compound name
2-[(3-methylanilino)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

272.15247 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.159746 163.2
[M+Na]+ 295.141688 169.3
[M-H]- 271.145194 168.8
[M+NH4]+ 290.186293 180.6
[M+K]+ 311.115628 164.9
[M+H-H2O]+ 255.149730 155.3
[M+HCOO]- 317.150671 182.1
[M+CH3COO]- 331.166321 201.6
[M+Na-2H]- 293.127136 164.3
[M]+ 272.15192142 159.6
[M]- 272.15301858 159.6
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.