CID 815185

3-chloro-6-methylbenzo[b]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C10H7ClO2S
SMILES
CC1=CC2=C(C=C1)C(=C(S2)C(=O)O)Cl
InChI
InChI=1S/C10H7ClO2S/c1-5-2-3-6-7(4-5)14-9(8(6)11)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
KWGVHWHFCFSQAZ-UHFFFAOYSA-N
Compound name
3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

225.98553 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.992806 143.0
[M+Na]+ 248.974748 155.7
[M-H]- 224.978254 148.0
[M+NH4]+ 244.019353 165.7
[M+K]+ 264.948688 150.3
[M+H-H2O]+ 208.982790 139.9
[M+HCOO]- 270.983731 157.7
[M+CH3COO]- 284.999381 184.0
[M+Na-2H]- 246.960196 145.4
[M]+ 225.98498142 149.7
[M]- 225.98607858 149.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe