CID 140486

19164-41-1

Structural Information

Molecular Formula

C₇H₆N₂O₂

SMILES

CC1=CC2=NO[N+](=C2C=C1)[O-]

InChI

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

InChIKey

HCWVKDOCXDWFEH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 35
Patents: 150.04292 Da
Monoisotopic Mass: 1.8
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]+	151.05020	123.6
[M+Na]+	173.03214	140.2
[M+NH4]+	168.07674	132.9
[M+K]+	189.00608	138.1
[M-H]-	149.03564	127.4
[M+Na-2H]-	171.01759	130.6
[M]+	150.04237	127.1
[M]-	150.04347	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe