CID 12290695

4-chlorothiophene-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

175
Patents

161.95422 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.96150 127.8
[M+Na]+ 184.94344 138.2
[M-H]- 160.94694 131.2
[M+NH4]+ 179.98804 151.2
[M+K]+ 200.91738 134.7
[M+H-H2O]+ 144.95148 124.5
[M+HCOO]- 206.95242 142.6
[M+CH3COO]- 220.96807 169.6
[M+Na-2H]- 182.92889 129.6
[M]+ 161.95367 131.1
[M]- 161.95477 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