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: 196
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]+	177.065856	135.7
[M+Na]+	199.047798	142.2
[M-H]-	175.051304	140.5
[M+NH4]+	194.092403	155.3
[M+K]+	215.021738	136.1
[M+H-H2O]+	159.055840	133.8
[M+HCOO]-	221.056781	164.3
[M+CH3COO]-	235.072431	177.0
[M+Na-2H]-	197.033246	145.2
[M]+	176.05803142	133.9
[M]-	176.05912858	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe