CID 98010275

2307739-15-5

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]+ 244.169586 156.7
[M+Na]+ 266.151528 160.6
[M-H]- 242.155034 162.9
[M+NH4]+ 261.196133 174.1
[M+K]+ 282.125468 159.5
[M+H-H2O]+ 226.159570 149.8
[M+HCOO]- 288.160511 173.8
[M+CH3COO]- 302.176161 167.2
[M+Na-2H]- 264.136976 158.1
[M]+ 243.16176142 149.4
[M]- 243.16285858 149.4
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.