CID 57419606

Tert-butyl 3-benzoylpyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C16H21NO3
SMILES
CC(C)(C)OC(=O)N1CCC(C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-10-9-13(11-17)14(18)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKey
RSPNWDUEBLZQMN-UHFFFAOYSA-N
Compound name
tert-butyl 3-benzoylpyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

275.15213 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.159406 165.7
[M+Na]+ 298.141348 170.7
[M-H]- 274.144854 170.6
[M+NH4]+ 293.185953 182.0
[M+K]+ 314.115288 168.8
[M+H-H2O]+ 258.149390 158.6
[M+HCOO]- 320.150331 183.5
[M+CH3COO]- 334.165981 196.8
[M+Na-2H]- 296.126796 166.2
[M]+ 275.15158142 165.3
[M]- 275.15267858 165.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe