CID 701269

3-chlorothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C5H3ClO2S
SMILES
C1=CSC(=C1Cl)C(=O)O
InChI
InChI=1S/C5H3ClO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
InChIKey
BXEAAHIHFFIMIE-UHFFFAOYSA-N
Compound name
3-chlorothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1133
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

literature stripe

Patent stripe

patents stripe