CID 12562

Dinitromethyl benzoate

Structural Information

Molecular Formula

C₈H₆N₂O₆

SMILES

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

InChI

InChI=1S/C8H6N2O6/c11-7(6-4-2-1-3-5-6)16-8(9(12)13)10(14)15/h1-5,8H

InChIKey

GZSYUSWRSRHPNY-UHFFFAOYSA-N

Compound name

dinitromethyl benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 8
Patents: 226.02258 Da
Monoisotopic Mass: 1.8
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]+	227.02986	151.0
[M+Na]+	249.01180	158.0
[M+NH4]+	244.05640	160.2
[M+K]+	264.98574	167.8
[M-H]-	225.01530	146.9
[M+Na-2H]-	246.99725	150.5
[M]+	226.02203	153.1
[M]-	226.02313	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe