CID 12605958

Ethyl 5-chloro-4-methylthiophene-2-carboxylate

Structural Information

Molecular Formula
C8H9ClO2S
SMILES
CCOC(=O)C1=CC(=C(S1)Cl)C
InChI
InChI=1S/C8H9ClO2S/c1-3-11-8(10)6-4-5(2)7(9)12-6/h4H,3H2,1-2H3
InChIKey
XZTXAKUKHNXJQJ-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-4-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

204.00117 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.008446 140.5
[M+Na]+ 226.990388 151.0
[M-H]- 202.993894 145.3
[M+NH4]+ 222.034993 163.4
[M+K]+ 242.964328 147.7
[M+H-H2O]+ 186.998430 136.7
[M+HCOO]- 248.999371 155.8
[M+CH3COO]- 263.015021 181.7
[M+Na-2H]- 224.975836 140.6
[M]+ 204.00062142 147.0
[M]- 204.00171858 147.0
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