CID 53945932

Benzyl diazoacetate

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

C1=CC=C(C=C1)COC(=O)C=[N+]=[N-]

InChI

InChI=1S/C9H8N2O2/c10-11-6-9(12)13-7-8-4-2-1-3-5-8/h1-6H,7H2

InChIKey

JBBKWIFIXPBQGZ-UHFFFAOYSA-N

Compound name

benzyl 2-diazoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 178
Patents: 176.05858 Da
Monoisotopic Mass: 2.2
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]+	177.06586	135.6
[M+Na]+	199.04780	148.7
[M+NH4]+	194.09240	144.1
[M+K]+	215.02174	143.8
[M-H]-	175.05130	139.8
[M+Na-2H]-	197.03325	143.3
[M]+	176.05803	138.4
[M]-	176.05913	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe