CID 44829117

3-hydroxymethyl-azetidine-1-carboxylic acid benzyl ester

Structural Information

Molecular Formula
C12H15NO3
SMILES
C1C(CN1C(=O)OCC2=CC=CC=C2)CO
InChI
InChI=1S/C12H15NO3/c14-8-11-6-13(7-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2
InChIKey
BUUQZVRTLWYKDL-UHFFFAOYSA-N
Compound name
benzyl 3-(hydroxymethyl)azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

221.1052 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 147.0
[M+Na]+ 244.09442 151.8
[M-H]- 220.09792 150.4
[M+NH4]+ 239.13902 156.6
[M+K]+ 260.06836 152.9
[M+H-H2O]+ 204.10246 134.3
[M+HCOO]- 266.10340 165.8
[M+CH3COO]- 280.11905 187.7
[M+Na-2H]- 242.07987 150.8
[M]+ 221.10465 155.4
[M]- 221.10575 155.4
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