CID 122972

2-nitrobutyl bromoacetate

Structural Information

Molecular Formula

C₆H₁₀BrNO₄

SMILES

CCC(COC(=O)CBr)[N+](=O)[O-]

InChI

InChI=1S/C6H10BrNO4/c1-2-5(8(10)11)4-12-6(9)3-7/h5H,2-4H2,1H3

InChIKey

WSJZSGQAZLMVKM-UHFFFAOYSA-N

Compound name

2-nitrobutyl 2-bromoacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 238.97932 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]+	239.98660	145.4
[M+Na]+	261.96854	154.9
[M-H]-	237.97204	148.3
[M+NH4]+	257.01314	165.7
[M+K]+	277.94248	142.1
[M+H-H2O]+	221.97658	149.4
[M+HCOO]-	283.97752	166.5
[M+CH3COO]-	297.99317	182.7
[M+Na-2H]-	259.95399	151.5
[M]+	238.97877	165.0
[M]-	238.97987	165.0

Literature stripe

literature stripe

Patent stripe

patents stripe