CID 2795202

3529-57-5

Structural Information

Molecular Formula

C₇H₄N₂O₂S

SMILES

C1=CC2=NSN=C2C(=C1)C(=O)O

InChI

InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)9-12-8-5/h1-3H,(H,10,11)

InChIKey

ZGDGZMOKXTUMEV-UHFFFAOYSA-N

Compound name

2,1,3-benzothiadiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 51
Patents: 179.99934 Da
Monoisotopic Mass: 1.3
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]+	181.00662	131.9
[M+Na]+	202.98856	143.7
[M-H]-	178.99206	133.9
[M+NH4]+	198.03316	152.4
[M+K]+	218.96250	140.5
[M+H-H2O]+	162.99660	126.2
[M+HCOO]-	224.99754	149.9
[M+CH3COO]-	239.01319	146.1
[M+Na-2H]-	200.97401	137.3
[M]+	179.99879	135.8
[M]-	179.99989	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe