CID 75176235

Ethyl 3,4-dinitrobenzoate

Structural Information

Molecular Formula

C₉H₈N₂O₆

SMILES

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

InChI

InChI=1S/C9H8N2O6/c1-2-17-9(12)6-3-4-7(10(13)14)8(5-6)11(15)16/h3-5H,2H2,1H3

InChIKey

SIOGJUPRUMMKDF-UHFFFAOYSA-N

Compound name

ethyl 3,4-dinitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 240.03824 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]+	241.04552	153.6
[M+Na]+	263.02746	160.5
[M+NH4]+	258.07206	162.7
[M+K]+	279.00140	170.3
[M-H]-	239.03096	149.5
[M+Na-2H]-	261.01291	152.9
[M]+	240.03769	155.6
[M]-	240.03879	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe