CID 288936

1-benzylazetidine-2-carboxylic acid

Structural Information

Molecular Formula
C11H13NO2
SMILES
C1CN(C1C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C11H13NO2/c13-11(14)10-6-7-12(10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
InChIKey
WHUOCTPLGJOLFL-UHFFFAOYSA-N
Compound name
1-benzylazetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

191.09464 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.101916 139.4
[M+Na]+ 214.083858 144.7
[M-H]- 190.087364 143.0
[M+NH4]+ 209.128463 150.3
[M+K]+ 230.057798 145.4
[M+H-H2O]+ 174.091900 127.2
[M+HCOO]- 236.092841 158.4
[M+CH3COO]- 250.108491 184.1
[M+Na-2H]- 212.069306 143.8
[M]+ 191.09409142 146.3
[M]- 191.09518858 146.3
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

patents stripe