CID 44890966

886363-90-2

Structural Information

Molecular Formula
C13H17BrN2O2
SMILES
C1CN(CC1C(=O)O)C(CN)C2=CC(=CC=C2)Br
InChI
InChI=1S/C13H17BrN2O2/c14-11-3-1-2-9(6-11)12(7-15)16-5-4-10(8-16)13(17)18/h1-3,6,10,12H,4-5,7-8,15H2,(H,17,18)
InChIKey
CGOPLTJIKFGKLC-UHFFFAOYSA-N
Compound name
1-[2-amino-1-(3-bromophenyl)ethyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.04733 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.05461 167.4
[M+Na]+ 335.03655 175.2
[M-H]- 311.04005 173.0
[M+NH4]+ 330.08115 184.6
[M+K]+ 351.01049 163.5
[M+H-H2O]+ 295.04459 165.6
[M+HCOO]- 357.04553 183.8
[M+CH3COO]- 371.06118 200.6
[M+Na-2H]- 333.02200 167.5
[M]+ 312.04678 181.4
[M]- 312.04788 181.4
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.