CID 79231

3,5-dinitroanisole

Structural Information

Molecular Formula

C₇H₆N₂O₅

SMILES

COC1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C7H6N2O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3

InChIKey

OTMLGCBMOMNGCV-UHFFFAOYSA-N

Compound name

1-methoxy-3,5-dinitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 91
Patents: 198.02766 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]+	199.03494	140.6
[M+Na]+	221.01688	154.0
[M+NH4]+	216.06148	155.1
[M+K]+	236.99082	162.6
[M-H]-	197.02038	144.4
[M+Na-2H]-	219.00233	146.0
[M]+	198.02711	148.0
[M]-	198.02821	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe