CID 379004

Nsc662773

Structural Information

Molecular Formula

C₅H₄N₂O₂

SMILES

C#CCOC(=O)C=[N+]=[N-]

InChI

InChI=1S/C5H4N2O2/c1-2-3-9-5(8)4-7-6/h1,4H,3H2

InChIKey

ZCMNBAFKLFHXOE-UHFFFAOYSA-N

Compound name

prop-2-ynyl 2-diazoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 124.027275 Da
Monoisotopic Mass: 0.5
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]+	125.03455	127.9
[M+Na]+	147.01649	137.1
[M-H]-	123.02000	128.8
[M+NH4]+	142.06110	147.3
[M+K]+	162.99043	132.3
[M+H-H2O]+	107.02454	121.1
[M+HCOO]-	169.02548	149.8
[M+CH3COO]-	183.04113	177.4
[M+Na-2H]-	145.00194	135.1
[M]+	124.02673	121.3
[M]-	124.02782	121.3

Literature stripe

literature stripe

Patent stripe

patents stripe