CID 170915938

3-cyano-1-benzothiophene-5-carboxylic acid

Structural Information

Molecular Formula
C10H5NO2S
SMILES
C1=CC2=C(C=C1C(=O)O)C(=CS2)C#N
InChI
InChI=1S/C10H5NO2S/c11-4-7-5-14-9-2-1-6(10(12)13)3-8(7)9/h1-3,5H,(H,12,13)
InChIKey
MTSWUQKFDJHBJR-UHFFFAOYSA-N
Compound name
3-cyano-1-benzothiophene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.0041 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.01138 138.0
[M+Na]+ 225.99332 150.1
[M+NH4]+ 221.03792 143.5
[M+K]+ 241.96726 141.1
[M-H]- 201.99682 132.5
[M+Na-2H]- 223.97877 141.2
[M]+ 203.00355 137.7
[M]- 203.00465 137.7
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

No patent data available for this compound.