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

2
Patents

339.0834 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.09068 177.2
[M+Na]+ 362.07262 186.4
[M-H]- 338.07612 184.7
[M+NH4]+ 357.11722 195.3
[M+K]+ 378.04656 175.5
[M+H-H2O]+ 322.08066 176.4
[M+HCOO]- 384.08160 193.4
[M+CH3COO]- 398.09725 204.8
[M+Na-2H]- 360.05807 178.9
[M]+ 339.08285 195.7
[M]- 339.08395 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