CID 131486138

4-chloro-2-cyano-1-benzothiophene-7-carboxylic acid

Structural Information

Molecular Formula
C10H4ClNO2S
SMILES
C1=CC(=C2C=C(SC2=C1C(=O)O)C#N)Cl
InChI
InChI=1S/C10H4ClNO2S/c11-8-2-1-6(10(13)14)9-7(8)3-5(4-12)15-9/h1-3H,(H,13,14)
InChIKey
GZORNOZAQQEVKW-UHFFFAOYSA-N
Compound name
4-chloro-2-cyano-1-benzothiophene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.96513 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.97241 156.4
[M+Na]+ 259.95435 171.3
[M-H]- 235.95785 161.1
[M+NH4]+ 254.99895 176.4
[M+K]+ 275.92829 164.4
[M+H-H2O]+ 219.96239 146.4
[M+HCOO]- 281.96333 168.1
[M+CH3COO]- 295.97898 168.9
[M+Na-2H]- 257.93980 158.0
[M]+ 236.96458 157.3
[M]- 236.96568 157.3
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.