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

8
Annotation Hits: 114
References: 39448
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]+	210.999436	138.8
[M+Na]+	232.981378	151.2
[M-H]-	208.984884	141.9
[M+NH4]+	228.025983	159.3
[M+K]+	248.955318	147.0
[M+H-H2O]+	192.989420	133.4
[M+HCOO]-	254.990361	152.2
[M+CH3COO]-	269.006011	152.6
[M+Na-2H]-	230.966826	141.7
[M]+	209.99161142	144.3
[M]-	209.99270858	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe