CID 29049

Benzofurazan, 5-methyl-4-nitro-, 1-oxide

Structural Information

Molecular Formula

C₇H₅N₃O₄

SMILES

CC1=C(C2=NO[N+](=C2C=C1)[O-])[N+](=O)[O-]

InChI

InChI=1S/C7H5N3O4/c1-4-2-3-5-6(7(4)9(11)12)8-14-10(5)13/h2-3H,1H3

InChIKey

MLRLTZCELJILGQ-UHFFFAOYSA-N

Compound name

5-methyl-4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.028 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]+	196.03528	138.0
[M+Na]+	218.01722	153.8
[M+NH4]+	213.06182	145.6
[M+K]+	233.99116	155.1
[M-H]-	194.02072	142.1
[M+Na-2H]-	216.00267	142.9
[M]+	195.02745	141.2
[M]-	195.02855	141.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.