CID 133665

Ammonium 7-chloro-2,1,3-benzoxadiazole-4-sulfonate

Structural Information

Molecular Formula

C₆H₃ClN₂O₄S

SMILES

C1=C(C2=NON=C2C(=C1)Cl)S(=O)(=O)O

InChI

InChI=1S/C6H3ClN2O4S/c7-3-1-2-4(14(10,11)12)6-5(3)8-13-9-6/h1-2H,(H,10,11,12)

InChIKey

YITNZTMNWIIAGA-UHFFFAOYSA-N

Compound name

4-chloro-2,1,3-benzoxadiazole-7-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 150
Patents: 233.95021 Da
Monoisotopic Mass: 0.6
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]+	234.95749	143.8
[M+Na]+	256.93943	157.3
[M+NH4]+	251.98403	150.8
[M+K]+	272.91337	153.0
[M-H]-	232.94293	144.0
[M+Na-2H]-	254.92488	148.1
[M]+	233.94966	146.4
[M]-	233.95076	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe