CID 901438

5-chloro-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H5ClO2S
SMILES
C1=CC2=C(C=C1Cl)C=C(S2)C(=O)O
InChI
InChI=1S/C9H5ClO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey
PKIXUVKUGMYKRU-UHFFFAOYSA-N
Compound name
5-chloro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

211.96988 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.97716 139.4
[M+Na]+ 234.95910 153.4
[M+NH4]+ 230.00370 149.3
[M+K]+ 250.93304 146.3
[M-H]- 210.96260 141.6
[M+Na-2H]- 232.94455 145.4
[M]+ 211.96933 142.8
[M]- 211.97043 142.8
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