CID 106546

68084-17-3

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₆

SMILES

CCOC(=O)CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C10H10N2O6/c1-2-18-10(13)5-7-3-4-8(11(14)15)6-9(7)12(16)17/h3-4,6H,2,5H2,1H3

InChIKey

GLXVIYXAYZPDSM-UHFFFAOYSA-N

Compound name

ethyl 2-(2,4-dinitrophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 33
Patents: 254.05388 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]+	255.061156	154.7
[M+Na]+	277.043098	160.4
[M-H]-	253.046604	158.4
[M+NH4]+	272.087703	169.3
[M+K]+	293.017038	151.6
[M+H-H2O]+	237.051140	157.0
[M+HCOO]-	299.052081	179.7
[M+CH3COO]-	313.067731	183.5
[M+Na-2H]-	275.028546	161.7
[M]+	254.05333142	154.1
[M]-	254.05442858	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe