CID 548515

5-methoxybenzofurazan 3-oxide

Structural Information

Molecular Formula

C₇H₆N₂O₃

SMILES

COC1=CC2=[N+](ON=C2C=C1)[O-]

InChI

InChI=1S/C7H6N2O3/c1-11-5-2-3-6-7(4-5)9(10)12-8-6/h2-4H,1H3

InChIKey

XCWFKHHSXPIDHN-UHFFFAOYSA-N

Compound name

5-methoxy-3-oxido-2,1,3-benzoxadiazol-3-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 166.03784 Da
Monoisotopic Mass: 1.4
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]+	167.04512	127.9
[M+Na]+	189.02706	139.5
[M-H]-	165.03056	130.5
[M+NH4]+	184.07166	146.8
[M+K]+	205.00100	134.1
[M+H-H2O]+	149.03510	126.4
[M+HCOO]-	211.03604	151.4
[M+CH3COO]-	225.05169	166.5
[M+Na-2H]-	187.01251	139.9
[M]+	166.03729	130.8
[M]-	166.03839	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe