CID 95048

5-chlorothiophene-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

4
References

2541
Patents

161.95422 Da
Monoisotopic Mass

2.4
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

literature stripe

Patent stripe

patents stripe