CID 75481061

2-chloro-4,5-dimethylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C7H7ClO2S
SMILES
CC1=C(SC(=C1C(=O)O)Cl)C
InChI
InChI=1S/C7H7ClO2S/c1-3-4(2)11-6(8)5(3)7(9)10/h1-2H3,(H,9,10)
InChIKey
CGOUQQNIVWWNIF-UHFFFAOYSA-N
Compound name
2-chloro-4,5-dimethylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.98553 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.992806 135.1
[M+Na]+ 212.974748 146.3
[M-H]- 188.978254 138.9
[M+NH4]+ 208.019353 158.0
[M+K]+ 228.948688 142.3
[M+H-H2O]+ 172.982790 132.1
[M+HCOO]- 234.983731 149.2
[M+CH3COO]- 248.999381 177.9
[M+Na-2H]- 210.960196 134.7
[M]+ 189.98498142 139.9
[M]- 189.98607858 139.9
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

No patent data available for this compound.