CID 904005

3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C11H9ClO2S
SMILES
CCC1=CC2=C(C=C1)C(=C(S2)C(=O)O)Cl
InChI
InChI=1S/C11H9ClO2S/c1-2-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14/h3-5H,2H2,1H3,(H,13,14)
InChIKey
XLTCOYZLFMTWJI-UHFFFAOYSA-N
Compound name
3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

240.00117 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.00845 147.7
[M+Na]+ 262.99039 159.9
[M-H]- 238.99389 152.5
[M+NH4]+ 258.03499 169.8
[M+K]+ 278.96433 154.3
[M+H-H2O]+ 222.99843 144.3
[M+HCOO]- 284.99937 162.1
[M+CH3COO]- 299.01502 186.9
[M+Na-2H]- 260.97584 149.5
[M]+ 240.00062 154.7
[M]- 240.00172 154.7
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