CID 98010275

2095396-55-5

Structural Information

Molecular Formula
C16H21NO
SMILES
C1CCC(=O)[C@@H]2CN(C[C@H]2C1)CC3=CC=CC=C3
InChI
InChI=1S/C16H21NO/c18-16-9-5-4-8-14-11-17(12-15(14)16)10-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15-/m1/s1
InChIKey
HUVMTUHDOBCRJI-HUUCEWRRSA-N
Compound name
(3aS,8aS)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.16231 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.16959 158.7
[M+Na]+ 266.15153 168.4
[M+NH4]+ 261.19613 167.1
[M+K]+ 282.12547 163.7
[M-H]- 242.15503 162.1
[M+Na-2H]- 264.13698 163.9
[M]+ 243.16176 161.0
[M]- 243.16286 161.0
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.