CID 145875944

2138059-24-0

Structural Information

Molecular Formula
C16H20BrNO4
SMILES
CC(C)(C)OC(=O)N1CCC(C1)(C2=CC(=CC=C2)Br)C(=O)O
InChI
InChI=1S/C16H20BrNO4/c1-15(2,3)22-14(21)18-8-7-16(10-18,13(19)20)11-5-4-6-12(17)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,19,20)
InChIKey
BIGFBTXXYHIDNB-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

369.05756 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.06484 178.5
[M+Na]+ 392.04678 187.6
[M-H]- 368.05028 185.0
[M+NH4]+ 387.09138 196.3
[M+K]+ 408.02072 177.3
[M+H-H2O]+ 352.05482 178.8
[M+HCOO]- 414.05576 192.9
[M+CH3COO]- 428.07141 206.0
[M+Na-2H]- 390.03223 180.5
[M]+ 369.05701 197.1
[M]- 369.05811 197.1
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