CID 135275819

3-chloro-5-iodothiophene-2-carboxylic acid

Structural Information

Molecular Formula

C₅H₂ClIO₂S

SMILES

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

InChI

InChI=1S/C5H2ClIO2S/c6-2-1-3(7)10-4(2)5(8)9/h1H,(H,8,9)

InChIKey

FECAOOLVZFUCQK-UHFFFAOYSA-N

Compound name

3-chloro-5-iodothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 287.8509 Da
Monoisotopic Mass: 2.8
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]+	288.85818	140.1
[M+Na]+	310.84012	143.9
[M-H]-	286.84362	136.8
[M+NH4]+	305.88472	157.9
[M+K]+	326.81406	145.9
[M+H-H2O]+	270.84816	133.2
[M+HCOO]-	332.84910	150.0
[M+CH3COO]-	346.86475	182.5
[M+Na-2H]-	308.82557	129.2
[M]+	287.85035	141.1
[M]-	287.85145	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe