CID 21125184

Xej75ay3xe

Structural Information

Molecular Formula
C15H17Br2NO4
SMILES
C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C(=O)OC(CBr)Br
InChI
InChI=1S/C15H17Br2NO4/c16-9-13(17)22-14(19)12-7-4-8-18(12)15(20)21-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2/t12-,13?/m0/s1
InChIKey
CTPTZCFMSXBWEB-UEWDXFNNSA-N
Compound name
1-O-benzyl 2-O-(1,2-dibromoethyl) (2S)-pyrrolidine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.95242 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.95970 177.2
[M+Na]+ 455.94164 184.1
[M-H]- 431.94514 184.4
[M+NH4]+ 450.98624 191.7
[M+K]+ 471.91558 170.4
[M+H-H2O]+ 415.94968 184.0
[M+HCOO]- 477.95062 189.3
[M+CH3COO]- 491.96627 218.7
[M+Na-2H]- 453.92709 177.7
[M]+ 432.95187 211.3
[M]- 432.95297 211.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.