CID 16770189

3-chloro-4,6-dimethyl-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C11H9ClO2S
SMILES
CC1=CC(=C2C(=C1)SC(=C2Cl)C(=O)O)C
InChI
InChI=1S/C11H9ClO2S/c1-5-3-6(2)8-7(4-5)15-10(9(8)12)11(13)14/h3-4H,1-2H3,(H,13,14)
InChIKey
SXJMNIUBQYMEGJ-UHFFFAOYSA-N
Compound name
3-chloro-4,6-dimethyl-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 148.7
[M+Na]+ 262.99039 163.0
[M+NH4]+ 258.03499 158.4
[M+K]+ 278.96433 155.8
[M-H]- 238.99389 151.0
[M+Na-2H]- 260.97584 153.8
[M]+ 240.00062 152.3
[M]- 240.00172 152.3
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.