CID 131386628

2-(4-chloro-6-methyl-1-benzothiophen-5-yl)acetic acid

Structural Information

Molecular Formula
C11H9ClO2S
SMILES
CC1=CC2=C(C=CS2)C(=C1CC(=O)O)Cl
InChI
InChI=1S/C11H9ClO2S/c1-6-4-9-7(2-3-15-9)11(12)8(6)5-10(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKey
ASDHEMJBWUMKDI-UHFFFAOYSA-N
Compound name
2-(4-chloro-6-methyl-1-benzothiophen-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.00117 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.008446 147.7
[M+Na]+ 262.990388 159.9
[M-H]- 238.993894 152.5
[M+NH4]+ 258.034993 169.8
[M+K]+ 278.964328 154.3
[M+H-H2O]+ 222.998430 144.3
[M+HCOO]- 284.999371 162.1
[M+CH3COO]- 299.015021 186.9
[M+Na-2H]- 260.975836 149.5
[M]+ 240.00062142 154.7
[M]- 240.00171858 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

No patent data available for this compound.