CID 2776451

4-(1,2,3-thiadiazol-4-yl)benzoic acid

Structural Information

Molecular Formula

C₉H₆N₂O₂S

SMILES

C1=CC(=CC=C1C2=CSN=N2)C(=O)O

InChI

InChI=1S/C9H6N2O2S/c12-9(13)7-3-1-6(2-4-7)8-5-14-11-10-8/h1-5H,(H,12,13)

InChIKey

ZSLQSWJLGAVDIX-UHFFFAOYSA-N

Compound name

4-(thiadiazol-4-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 206.015 Da
Monoisotopic Mass: 1.9
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]+	207.02228	141.7
[M+Na]+	229.00422	154.2
[M+NH4]+	224.04882	149.6
[M+K]+	244.97816	148.6
[M-H]-	205.00772	143.6
[M+Na-2H]-	226.98967	148.7
[M]+	206.01445	144.3
[M]-	206.01555	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe