CID 16228184

3-chloro-4-methyl-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C10H7ClO2S
SMILES
CC1=C2C(=CC=C1)SC(=C2Cl)C(=O)O
InChI
InChI=1S/C10H7ClO2S/c1-5-3-2-4-6-7(5)8(11)9(14-6)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
GAPFLTQPRZZYET-UHFFFAOYSA-N
Compound name
3-chloro-4-methyl-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

225.98553 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.99281 144.0
[M+Na]+ 248.97475 158.2
[M+NH4]+ 244.01935 153.8
[M+K]+ 264.94869 151.0
[M-H]- 224.97825 146.2
[M+Na-2H]- 246.96020 149.6
[M]+ 225.98498 147.5
[M]- 225.98608 147.5
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

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