CID 12398637

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

Structural Information

Molecular Formula
C10H7ClO2S
SMILES
CC1=C(SC2=C1C=CC(=C2)Cl)C(=O)O
InChI
InChI=1S/C10H7ClO2S/c1-5-7-3-2-6(11)4-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
QEINRGCVGFKPIW-UHFFFAOYSA-N
Compound name
6-chloro-3-methyl-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
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

No literature data available for this compound.

Patent stripe

patents stripe