CID 2760918

4-nitrobenzyl acetoacetate

Structural Information

Molecular Formula

C₁₁H₁₁NO₅

SMILES

CC(=O)CC(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C11H11NO5/c1-8(13)6-11(14)17-7-9-2-4-10(5-3-9)12(15)16/h2-5H,6-7H2,1H3

InChIKey

KQPGVCMZXFBYMM-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 237.06372 Da
Monoisotopic Mass: 1.6
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]+	238.07100	148.9
[M+Na]+	260.05294	160.4
[M+NH4]+	255.09754	155.0
[M+K]+	276.02688	158.6
[M-H]-	236.05644	150.2
[M+Na-2H]-	258.03839	153.4
[M]+	237.06317	150.5
[M]-	237.06427	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe