CID 124834399

Rac-(3r,4r)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C15H21NO2
SMILES
CCC[C@@H]1CN(C[C@H]1C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C15H21NO2/c1-2-6-13-10-16(11-14(13)15(17)18)9-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,17,18)/t13-,14-/m1/s1
InChIKey
UMRXNHLOLHXPOS-ZIAGYGMSSA-N
Compound name
(3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.15723 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.16451 159.4
[M+Na]+ 270.14645 164.8
[M-H]- 246.14995 162.9
[M+NH4]+ 265.19105 176.3
[M+K]+ 286.12039 161.2
[M+H-H2O]+ 230.15449 152.0
[M+HCOO]- 292.15543 178.2
[M+CH3COO]- 306.17108 192.0
[M+Na-2H]- 268.13190 159.3
[M]+ 247.15668 157.7
[M]- 247.15778 157.7
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.