CID 47515

5-methyl-2-phenylhexahydroisoindoline

Structural Information

Molecular Formula
C15H21N
SMILES
CC1CCC2CN(CC2C1)C3=CC=CC=C3
InChI
InChI=1S/C15H21N/c1-12-7-8-13-10-16(11-14(13)9-12)15-5-3-2-4-6-15/h2-6,12-14H,7-11H2,1H3
InChIKey
HCUHWVPLUKTLLT-UHFFFAOYSA-N
Compound name
5-methyl-2-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.1674 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.17468 151.4
[M+Na]+ 238.15662 156.7
[M-H]- 214.16012 156.6
[M+NH4]+ 233.20122 171.3
[M+K]+ 254.13056 152.6
[M+H-H2O]+ 198.16466 143.7
[M+HCOO]- 260.16560 169.0
[M+CH3COO]- 274.18125 162.9
[M+Na-2H]- 236.14207 153.6
[M]+ 215.16685 145.8
[M]- 215.16795 145.8
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.