CID 89779

Methyl 3,5-dinitrosalicylate

Structural Information

Molecular Formula

C₈H₆N₂O₇

SMILES

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

InChI

InChI=1S/C8H6N2O7/c1-17-8(12)5-2-4(9(13)14)3-6(7(5)11)10(15)16/h2-3,11H,1H3

InChIKey

UMELTKSLWXJXNZ-UHFFFAOYSA-N

Compound name

methyl 2-hydroxy-3,5-dinitrobenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 90
Patents: 242.0175 Da
Monoisotopic Mass: 1.6
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]+	243.02478	149.4
[M+Na]+	265.00672	156.4
[M+NH4]+	260.05132	158.8
[M+K]+	280.98066	166.5
[M-H]-	241.01022	145.6
[M+Na-2H]-	262.99217	149.2
[M]+	242.01695	151.7
[M]-	242.01805	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe