CID 77324

4-nitrophenyl 2-propylmethylphosphonate

Structural Information

Molecular Formula

C₁₀H₁₄NO₅P

SMILES

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

InChI

InChI=1S/C10H14NO5P/c1-8(2)15-17(3,14)16-10-6-4-9(5-7-10)11(12)13/h4-8H,1-3H3

InChIKey

YSHVIWJFWCEDSQ-UHFFFAOYSA-N

Compound name

1-[methyl(propan-2-yloxy)phosphoryl]oxy-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 11
References: 25
Patents: 259.06097 Da
Monoisotopic Mass: 1.9
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]+	260.06825	154.3
[M+Na]+	282.05019	160.6
[M-H]-	258.05369	157.3
[M+NH4]+	277.09479	170.9
[M+K]+	298.02413	156.7
[M+H-H2O]+	242.05823	150.8
[M+HCOO]-	304.05917	183.2
[M+CH3COO]-	318.07482	189.8
[M+Na-2H]-	280.03564	159.8
[M]+	259.06042	157.6
[M]-	259.06152	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe