CID 259649

29455-11-6

Structural Information

Molecular Formula

C₈H₈N₂O₅

SMILES

CC1=CC(=C(C(=C1)[N+](=O)[O-])OC)[N+](=O)[O-]

InChI

InChI=1S/C8H8N2O5/c1-5-3-6(9(11)12)8(15-2)7(4-5)10(13)14/h3-4H,1-2H3

InChIKey

HVNUPXQONRHUOX-UHFFFAOYSA-N

Compound name

2-methoxy-5-methyl-1,3-dinitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 212.04332 Da
Monoisotopic Mass: 1.9
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]+	213.05060	149.5
[M+Na]+	235.03254	156.2
[M+NH4]+	230.07714	158.4
[M+K]+	251.00648	165.7
[M-H]-	211.03604	148.9
[M+Na-2H]-	233.01799	150.0
[M]+	212.04277	151.3
[M]-	212.04387	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe