CID 44890897

886363-94-6

Structural Information

Molecular Formula
C14H20N2O2
SMILES
CC1=CC(=CC=C1)C(CN)N2CCC(C2)C(=O)O
InChI
InChI=1S/C14H20N2O2/c1-10-3-2-4-11(7-10)13(8-15)16-6-5-12(9-16)14(17)18/h2-4,7,12-13H,5-6,8-9,15H2,1H3,(H,17,18)
InChIKey
XYOAUMXMCZGYKN-UHFFFAOYSA-N
Compound name
1-[2-amino-1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.15248 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.15976 159.2
[M+Na]+ 271.14170 163.7
[M-H]- 247.14520 162.3
[M+NH4]+ 266.18630 175.3
[M+K]+ 287.11564 160.6
[M+H-H2O]+ 231.14974 151.7
[M+HCOO]- 293.15068 177.7
[M+CH3COO]- 307.16633 194.3
[M+Na-2H]- 269.12715 157.9
[M]+ 248.15193 154.8
[M]- 248.15303 154.8
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.