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]+ 370.064836 178.5
[M+Na]+ 392.046778 187.6
[M-H]- 368.050284 185.0
[M+NH4]+ 387.091383 196.3
[M+K]+ 408.020718 177.3
[M+H-H2O]+ 352.054820 178.8
[M+HCOO]- 414.055761 192.9
[M+CH3COO]- 428.071411 206.0
[M+Na-2H]- 390.032226 180.5
[M]+ 369.05701142 197.1
[M]- 369.05810858 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