CID 305687

4,5-dichlorothiophene-2-carboxylic acid

Structural Information

Molecular Formula

C₅H₂Cl₂O₂S

SMILES

C1=C(SC(=C1Cl)Cl)C(=O)O

InChI

InChI=1S/C5H2Cl2O2S/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9)

InChIKey

JDBAYLWBVQVMTD-UHFFFAOYSA-N

Compound name

4,5-dichlorothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 124
Patents: 195.91525 Da
Monoisotopic Mass: 3.1
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]+	196.92253	133.0
[M+Na]+	218.90447	144.4
[M-H]-	194.90797	136.3
[M+NH4]+	213.94907	155.6
[M+K]+	234.87841	139.5
[M+H-H2O]+	178.91251	130.9
[M+HCOO]-	240.91345	142.7
[M+CH3COO]-	254.92910	175.6
[M+Na-2H]-	216.88992	133.5
[M]+	195.91470	137.4
[M]-	195.91580	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe