CID 130999552

2551117-00-9

Structural Information

Molecular Formula
C12H15NO3
SMILES
C1C(CN1)(COCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H15NO3/c14-11(15)12(7-13-8-12)9-16-6-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)
InChIKey
JSBNANSKXCSJHV-UHFFFAOYSA-N
Compound name
3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.1052 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 150.1
[M+Na]+ 244.09442 154.4
[M-H]- 220.09792 152.2
[M+NH4]+ 239.13902 160.6
[M+K]+ 260.06836 154.7
[M+H-H2O]+ 204.10246 138.4
[M+HCOO]- 266.10340 167.4
[M+CH3COO]- 280.11905 185.0
[M+Na-2H]- 242.07987 155.1
[M]+ 221.10465 156.9
[M]- 221.10575 156.9
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.