CID 19087997

Acibenzolar s methyl

Structural Information

Molecular Formula

C₈H₆N₂S₃

SMILES

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

InChI

InChI=1S/C8H6N2S3/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3

InChIKey

JGVNRDZUJSGGPO-UHFFFAOYSA-N

Compound name

methyl 1,2,3-benzothiadiazole-7-carbodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 225.96931 Da
Monoisotopic Mass: 2.9
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]+	226.97659	141.7
[M+Na]+	248.95853	154.2
[M+NH4]+	244.00313	151.6
[M+K]+	264.93247	143.7
[M-H]-	224.96203	144.1
[M+Na-2H]-	246.94398	146.2
[M]+	225.96876	145.6
[M]-	225.96986	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe