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

2
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	140.4
[M+Na]+	248.95853	153.2
[M-H]-	224.96203	142.8
[M+NH4]+	244.00313	160.2
[M+K]+	264.93247	146.9
[M+H-H2O]+	208.96657	135.7
[M+HCOO]-	270.96751	147.7
[M+CH3COO]-	284.98316	153.2
[M+Na-2H]-	246.94398	142.0
[M]+	225.96876	144.1
[M]-	225.96986	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe