CID 3662728

2-chlorothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C5H3ClO2S
SMILES
C1=CSC(=C1C(=O)O)Cl
InChI
InChI=1S/C5H3ClO2S/c6-4-3(5(7)8)1-2-9-4/h1-2H,(H,7,8)
InChIKey
DZVPSOCOJRCNIA-UHFFFAOYSA-N
Compound name
2-chlorothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

157
Patents

161.95422 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.961496 127.8
[M+Na]+ 184.943438 138.2
[M-H]- 160.946944 131.2
[M+NH4]+ 179.988043 151.2
[M+K]+ 200.917378 134.7
[M+H-H2O]+ 144.951480 124.5
[M+HCOO]- 206.952421 142.6
[M+CH3COO]- 220.968071 169.6
[M+Na-2H]- 182.928886 129.6
[M]+ 161.95367142 131.1
[M]- 161.95476858 131.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe