CID 10857011

3-amino-1-benzylpyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C12H16N2O2
SMILES
C1CN(CC1(C(=O)O)N)CC2=CC=CC=C2
InChI
InChI=1S/C12H16N2O2/c13-12(11(15)16)6-7-14(9-12)8-10-4-2-1-3-5-10/h1-5H,6-9,13H2,(H,15,16)
InChIKey
IXBOFOMZFVXPTF-UHFFFAOYSA-N
Compound name
3-amino-1-benzylpyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

220.12119 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.128466 149.5
[M+Na]+ 243.110408 155.4
[M-H]- 219.113914 152.9
[M+NH4]+ 238.155013 168.7
[M+K]+ 259.084348 152.3
[M+H-H2O]+ 203.118450 142.7
[M+HCOO]- 265.119391 169.8
[M+CH3COO]- 279.135041 185.7
[M+Na-2H]- 241.095856 152.4
[M]+ 220.12064142 145.0
[M]- 220.12173858 145.0
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

patents stripe