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]+ 244.16959 156.7
[M+Na]+ 266.15153 160.6
[M-H]- 242.15503 162.9
[M+NH4]+ 261.19613 174.1
[M+K]+ 282.12547 159.5
[M+H-H2O]+ 226.15957 149.8
[M+HCOO]- 288.16051 173.8
[M+CH3COO]- 302.17616 167.2
[M+Na-2H]- 264.13698 158.1
[M]+ 243.16176 149.4
[M]- 243.16286 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.