CID 2736813

23616-15-1

Structural Information

Molecular Formula

C₈H₆N₂O₂S

SMILES

COC(=O)C1=CC2=C(C=C1)SN=N2

InChI

InChI=1S/C8H6N2O2S/c1-12-8(11)5-2-3-7-6(4-5)9-10-13-7/h2-4H,1H3

InChIKey

JCRFJMHWEAYQAA-UHFFFAOYSA-N

Compound name

methyl 1,2,3-benzothiadiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 194.015 Da
Monoisotopic Mass: 1.7
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]+	195.02228	137.6
[M+Na]+	217.00422	150.8
[M+NH4]+	212.04882	146.2
[M+K]+	232.97816	144.8
[M-H]-	193.00772	138.6
[M+Na-2H]-	214.98967	143.6
[M]+	194.01445	140.1
[M]-	194.01555	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe