CID 16738

Fenitrooxone

Structural Information

Molecular Formula

C₉H₁₂NO₆P

SMILES

CC1=C(C=CC(=C1)OP(=O)(OC)OC)[N+](=O)[O-]

InChI

InChI=1S/C9H12NO6P/c1-7-6-8(4-5-9(7)10(11)12)16-17(13,14-2)15-3/h4-6H,1-3H3

InChIKey

MJNAIAPNXYJWCT-UHFFFAOYSA-N

Compound name

dimethyl (3-methyl-4-nitrophenyl) phosphate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 15
References: 48
Patents: 261.04022 Da
Monoisotopic Mass: 1.7
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]+	262.04750	150.3
[M+Na]+	284.02944	161.6
[M+NH4]+	279.07404	156.0
[M+K]+	300.00338	160.9
[M-H]-	260.03294	150.9
[M+Na-2H]-	282.01489	154.6
[M]+	261.03967	151.7
[M]-	261.04077	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe