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]+ 222.112476 150.1
[M+Na]+ 244.094418 154.4
[M-H]- 220.097924 152.2
[M+NH4]+ 239.139023 160.6
[M+K]+ 260.068358 154.7
[M+H-H2O]+ 204.102460 138.4
[M+HCOO]- 266.103401 167.4
[M+CH3COO]- 280.119051 185.0
[M+Na-2H]- 242.079866 155.1
[M]+ 221.10465142 156.9
[M]- 221.10574858 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.