CID 86412

Acibenzolar-s-methyl

Structural Information

Molecular Formula

C₈H₆N₂OS₂

SMILES

CSC(=O)C1=C2C(=CC=C1)N=NS2

InChI

InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3

InChIKey

UELITFHSCLAHKR-UHFFFAOYSA-N

Compound name

S-methyl 1,2,3-benzothiadiazole-7-carbothioate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 113
References: 33601
Patents: 209.99216 Da
Monoisotopic Mass: 2.3
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]+	210.99944	140.4
[M+Na]+	232.98138	153.4
[M+NH4]+	228.02598	149.7
[M+K]+	248.95532	144.9
[M-H]-	208.98488	142.2
[M+Na-2H]-	230.96683	145.8
[M]+	209.99161	143.7
[M]-	209.99271	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe