CID 818268

182415-24-3

Structural Information

Molecular Formula

C₈H₆N₂O₂S

SMILES

C1=CSC(=C1)C2=CC(=NN2)C(=O)O

InChI

InChI=1S/C8H6N2O2S/c11-8(12)6-4-5(9-10-6)7-2-1-3-13-7/h1-4H,(H,9,10)(H,11,12)

InChIKey

DUDBNCNNJMOLCC-UHFFFAOYSA-N

Compound name

5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 29
Patents: 194.015 Da
Monoisotopic Mass: 1.5
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	138.4
[M+Na]+	217.00422	149.2
[M-H]-	193.00772	141.8
[M+NH4]+	212.04882	158.2
[M+K]+	232.97816	145.6
[M+H-H2O]+	177.01226	132.4
[M+HCOO]-	239.01320	157.0
[M+CH3COO]-	253.02885	152.0
[M+Na-2H]-	214.98967	139.3
[M]+	194.01445	140.3
[M]-	194.01555	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe