CID 19620559

1006485-93-3

Structural Information

Molecular Formula

C₉H₇ClN₂O₂S

SMILES

C1=C(SC=C1CN2C=C(C=N2)Cl)C(=O)O

InChI

InChI=1S/C9H7ClN2O2S/c10-7-2-11-12(4-7)3-6-1-8(9(13)14)15-5-6/h1-2,4-5H,3H2,(H,13,14)

InChIKey

WGFXMSKSEJEUQC-UHFFFAOYSA-N

Compound name

4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 241.99167 Da
Monoisotopic Mass: 2.0
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]+	242.998946	149.1
[M+Na]+	264.980888	161.3
[M-H]-	240.984394	153.9
[M+NH4]+	260.025493	168.7
[M+K]+	280.954828	156.7
[M+H-H2O]+	224.988930	143.4
[M+HCOO]-	286.989871	164.0
[M+CH3COO]-	301.005521	162.8
[M+Na-2H]-	262.966336	148.7
[M]+	241.99112142	155.2
[M]-	241.99221858	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.