CID 3053255

Dimethyl 3-ethyl-4-nitrophenyl phosphate

Structural Information

Molecular Formula

C₁₀H₁₄NO₆P

SMILES

CCC1=C(C=CC(=C1)OP(=O)(OC)OC)[N+](=O)[O-]

InChI

InChI=1S/C10H14NO6P/c1-4-8-7-9(5-6-10(8)11(12)13)17-18(14,15-2)16-3/h5-7H,4H2,1-3H3

InChIKey

YLUBADVYIDRHNX-UHFFFAOYSA-N

Compound name

(3-ethyl-4-nitrophenyl) dimethyl phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 275.05588 Da
Monoisotopic Mass: 2.0
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]+	276.063156	156.7
[M+Na]+	298.045098	164.0
[M-H]-	274.048604	160.0
[M+NH4]+	293.089703	172.9
[M+K]+	314.019038	160.1
[M+H-H2O]+	258.053140	153.1
[M+HCOO]-	320.054081	186.7
[M+CH3COO]-	334.069731	192.4
[M+Na-2H]-	296.030546	163.2
[M]+	275.05533142	162.4
[M]-	275.05642858	162.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.