CID 10171321

Acibenzolar

Structural Information

Molecular Formula

C₇H₄N₂OS₂

SMILES

C1=CC(=C2C(=C1)N=NS2)C(=O)S

InChI

InChI=1S/C7H4N2OS2/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)

InChIKey

CGIHPACLZJDCBQ-UHFFFAOYSA-N

Compound name

1,2,3-benzothiadiazole-7-carbothioic S-acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 14
References: 13929
Patents: 195.9765 Da
Monoisotopic Mass: 1.9
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]+	196.98378	134.2
[M+Na]+	218.96572	147.0
[M-H]-	194.96922	137.5
[M+NH4]+	214.01032	155.2
[M+K]+	234.93966	143.1
[M+H-H2O]+	178.97376	129.0
[M+HCOO]-	240.97470	147.9
[M+CH3COO]-	254.99035	148.5
[M+Na-2H]-	216.95117	137.7
[M]+	195.97595	139.5
[M]-	195.97705	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe