CID 1712303

3,5-dinitrobenzaldehyde

Structural Information

Molecular Formula

C₇H₄N₂O₅

SMILES

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

InChI

InChI=1S/C7H4N2O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-4H

InChIKey

YCTNWTBGSOCMRO-UHFFFAOYSA-N

Compound name

3,5-dinitrobenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 17
References: 414
Patents: 196.01202 Da
Monoisotopic Mass: 2.2
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]+	197.01930	143.9
[M+Na]+	219.00124	151.0
[M+NH4]+	214.04584	153.1
[M+K]+	234.97518	161.1
[M-H]-	195.00474	143.4
[M+Na-2H]-	216.98669	145.2
[M]+	196.01147	146.0
[M]-	196.01257	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe