CID 165935229

Tert-butyl 3-[(4-bromophenyl)methyl]pyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C16H22BrNO2
SMILES
CC(C)(C)OC(=O)N1CCC(C1)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-9-8-13(11-18)10-12-4-6-14(17)7-5-12/h4-7,13H,8-11H2,1-3H3
InChIKey
OGDNBQKSDVOUIH-UHFFFAOYSA-N
Compound name
tert-butyl 3-[(4-bromophenyl)methyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

339.0834 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.090676 177.2
[M+Na]+ 362.072618 186.4
[M-H]- 338.076124 184.7
[M+NH4]+ 357.117223 195.3
[M+K]+ 378.046558 175.5
[M+H-H2O]+ 322.080660 176.4
[M+HCOO]- 384.081601 193.4
[M+CH3COO]- 398.097251 204.8
[M+Na-2H]- 360.058066 178.9
[M]+ 339.08285142 195.7
[M]- 339.08394858 195.7
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

patents stripe