CID 45084780

4-cyanothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C6H3NO2S
SMILES
C1=C(C(=CS1)C(=O)O)C#N
InChI
InChI=1S/C6H3NO2S/c7-1-4-2-10-3-5(4)6(8)9/h2-3H,(H,8,9)
InChIKey
CGTPGBPWMGOBEY-UHFFFAOYSA-N
Compound name
4-cyanothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

152.98845 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.995726 135.7
[M+Na]+ 175.977668 147.2
[M-H]- 151.981174 139.2
[M+NH4]+ 171.022273 156.4
[M+K]+ 191.951608 144.7
[M+H-H2O]+ 135.985710 124.4
[M+HCOO]- 197.986651 151.4
[M+CH3COO]- 212.002301 183.3
[M+Na-2H]- 173.963116 137.2
[M]+ 152.98790142 132.5
[M]- 152.98899858 132.5
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.