CID 76390

3015-74-5

Structural Information

Molecular Formula

C₁₂H₁₈NO₅P

SMILES

CCCCP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C12H18NO5P/c1-3-5-10-19(16,17-4-2)18-12-8-6-11(7-9-12)13(14)15/h6-9H,3-5,10H2,1-2H3

InChIKey

MEVAOLBLFMAOEV-UHFFFAOYSA-N

Compound name

1-[butyl(ethoxy)phosphoryl]oxy-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 287.09225 Da
Monoisotopic Mass: 2.6
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]+	288.099526	165.2
[M+Na]+	310.081468	170.9
[M-H]-	286.084974	167.8
[M+NH4]+	305.126073	180.8
[M+K]+	326.055408	165.9
[M+H-H2O]+	270.089510	161.1
[M+HCOO]-	332.090451	194.3
[M+CH3COO]-	346.106101	195.2
[M+Na-2H]-	308.066916	170.7
[M]+	287.09170142	169.8
[M]-	287.09279858	169.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.