CID 7145891

Trans-4-(4-bromophenyl)-1-boc-pyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C16H20BrNO4
SMILES
CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(=O)O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H20BrNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
InChIKey
MXJJJGPIDKFWKX-QWHCGFSZSA-N
Compound name
(3S,4R)-4-(4-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 180.3
[M+Na]+ 392.046778 189.2
[M-H]- 368.050284 186.8
[M+NH4]+ 387.091383 196.4
[M+K]+ 408.020718 178.7
[M+H-H2O]+ 352.054820 179.7
[M+HCOO]- 414.055761 194.5
[M+CH3COO]- 428.071411 207.6
[M+Na-2H]- 390.032226 180.2
[M]+ 369.05701142 198.7
[M]- 369.05810858 198.7
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

No patent data available for this compound.