CID 105473740

Benzyl 3-formylazetidine-1-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

C1C(CN1C(=O)OCC2=CC=CC=C2)C=O

InChI

InChI=1S/C12H13NO3/c14-8-11-6-13(7-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2

InChIKey

RNLJBLXJVHYAEA-UHFFFAOYSA-N

Compound name

benzyl 3-formylazetidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 219.08954 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	220.096816	144.4
[M+Na]+	242.078758	150.0
[M-H]-	218.082264	149.3
[M+NH4]+	237.123363	154.8
[M+K]+	258.052698	151.4
[M+H-H2O]+	202.086800	131.7
[M+HCOO]-	264.087741	165.0
[M+CH3COO]-	278.103391	189.4
[M+Na-2H]-	240.064206	148.9
[M]+	219.08899142	154.1
[M]-	219.09008858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe