CID 165693641

2742657-09-4

Structural Information

Molecular Formula
C17H21NO4
SMILES
CC(C)(C)OC(=O)N1C(C2CC1(C2)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C17H21NO4/c1-16(2,3)22-15(21)18-13(11-7-5-4-6-8-11)12-9-17(18,10-12)14(19)20/h4-8,12-13H,9-10H2,1-3H3,(H,19,20)
InChIKey
FKWGJQCEINTURP-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.14706 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15434 182.4
[M+Na]+ 326.13628 186.7
[M-H]- 302.13978 184.0
[M+NH4]+ 321.18088 198.0
[M+K]+ 342.11022 187.5
[M+H-H2O]+ 286.14432 174.5
[M+HCOO]- 348.14526 194.0
[M+CH3COO]- 362.16091 205.1
[M+Na-2H]- 324.12173 185.1
[M]+ 303.14651 196.5
[M]- 303.14761 196.5
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.