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]+ 190.99281 135.1
[M+Na]+ 212.97475 146.3
[M-H]- 188.97825 138.9
[M+NH4]+ 208.01935 158.0
[M+K]+ 228.94869 142.3
[M+H-H2O]+ 172.98279 132.1
[M+HCOO]- 234.98373 149.2
[M+CH3COO]- 248.99938 177.9
[M+Na-2H]- 210.96020 134.7
[M]+ 189.98498 139.9
[M]- 189.98608 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.