CID 5744401

1-(p-bromobenzyl)-5-imino-2-pyrrolidinecarboxylic acid methyl ester hydrochloride

Structural Information

Molecular Formula
C13H15BrN2O2
SMILES
COC(=O)C1CCC(=N)N1CC2=CC=C(C=C2)Br
InChI
InChI=1S/C13H15BrN2O2/c1-18-13(17)11-6-7-12(15)16(11)8-9-2-4-10(14)5-3-9/h2-5,11,15H,6-8H2,1H3
InChIKey
XFTQDSXWJLPFCO-UHFFFAOYSA-N
Compound name
methyl 1-[(4-bromophenyl)methyl]-5-iminopyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.03168 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.038956 164.0
[M+Na]+ 333.020898 173.9
[M-H]- 309.024404 171.8
[M+NH4]+ 328.065503 182.6
[M+K]+ 348.994838 162.3
[M+H-H2O]+ 293.028940 162.3
[M+HCOO]- 355.029881 183.6
[M+CH3COO]- 369.045531 202.3
[M+Na-2H]- 331.006346 166.2
[M]+ 310.03113142 180.9
[M]- 310.03222858 180.9
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.