CID 84671102

1780313-68-9

Structural Information

Molecular Formula

C₆H₃ClN₂O₂S

SMILES

C1=C(SC2=C1NN=C2C(=O)O)Cl

InChI

InChI=1S/C6H3ClN2O2S/c7-3-1-2-5(12-3)4(6(10)11)9-8-2/h1H,(H,8,9)(H,10,11)

InChIKey

RKGYONHPBBZXHT-UHFFFAOYSA-N

Compound name

5-chloro-1H-thieno[3,2-c]pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 201.96037 Da
Monoisotopic Mass: 2.1
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]+	202.967646	137.3
[M+Na]+	224.949588	150.4
[M-H]-	200.953094	138.6
[M+NH4]+	219.994193	159.1
[M+K]+	240.923528	145.8
[M+H-H2O]+	184.957630	133.4
[M+HCOO]-	246.958571	150.1
[M+CH3COO]-	260.974221	151.3
[M+Na-2H]-	222.935036	138.9
[M]+	201.95982142	142.0
[M]-	201.96091858	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.