CID 132327764

2126159-88-2

Structural Information

Molecular Formula
C17H21BrClNO4
SMILES
CC(C)(C)OC(=O)N1CCC(C1)(C2=C(C=C(C=C2)Br)Cl)C(=O)OC
InChI
InChI=1S/C17H21BrClNO4/c1-16(2,3)24-15(22)20-8-7-17(10-20,14(21)23-4)12-6-5-11(18)9-13(12)19/h5-6,9H,7-8,10H2,1-4H3
InChIKey
VLIITPXHANWHTA-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 3-O-methyl 3-(4-bromo-2-chlorophenyl)pyrrolidine-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.03424 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.04152 185.6
[M+Na]+ 440.02346 196.7
[M-H]- 416.02696 193.8
[M+NH4]+ 435.06806 203.6
[M+K]+ 455.99740 185.2
[M+H-H2O]+ 400.03150 186.5
[M+HCOO]- 462.03244 196.9
[M+CH3COO]- 476.04809 214.9
[M+Na-2H]- 438.00891 187.0
[M]+ 417.03369 208.6
[M]- 417.03479 208.6
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.