CID 10845817

5-cyano-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C10H5NO2S
SMILES
C1=CC2=C(C=C1C#N)C=C(S2)C(=O)O
InChI
InChI=1S/C10H5NO2S/c11-5-6-1-2-8-7(3-6)4-9(14-8)10(12)13/h1-4H,(H,12,13)
InChIKey
ZYPDMDQLHAAUOJ-UHFFFAOYSA-N
Compound name
5-cyano-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

203.0041 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.01138 150.6
[M+Na]+ 225.99332 164.1
[M-H]- 201.99682 154.9
[M+NH4]+ 221.03792 170.8
[M+K]+ 241.96726 158.7
[M+H-H2O]+ 186.00136 139.4
[M+HCOO]- 248.00230 166.4
[M+CH3COO]- 262.01795 163.1
[M+Na-2H]- 223.97877 153.2
[M]+ 203.00355 149.4
[M]- 203.00465 149.4
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