CID 138228

5-methoxybenzofurazan

Structural Information

Molecular Formula

C₇H₆N₂O₂

SMILES

COC1=CC2=NON=C2C=C1

InChI

InChI=1S/C7H6N2O2/c1-10-5-2-3-6-7(4-5)9-11-8-6/h2-4H,1H3

InChIKey

VQKJLIJNBRMZJE-UHFFFAOYSA-N

Compound name

5-methoxy-2,1,3-benzoxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 150.04292 Da
Monoisotopic Mass: 1.1
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]+	151.050196	124.0
[M+Na]+	173.032138	135.8
[M-H]-	149.035644	127.5
[M+NH4]+	168.076743	144.5
[M+K]+	189.006078	135.3
[M+H-H2O]+	133.040180	117.4
[M+HCOO]-	195.041121	148.3
[M+CH3COO]-	209.056771	139.6
[M+Na-2H]-	171.017586	134.9
[M]+	150.04237142	129.1
[M]-	150.04346858	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe