CID 160311828

5-cyano-3-methylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C7H5NO2S
SMILES
CC1=C(SC(=C1)C#N)C(=O)O
InChI
InChI=1S/C7H5NO2S/c1-4-2-5(3-8)11-6(4)7(9)10/h2H,1H3,(H,9,10)
InChIKey
IDUAZJXDQXRBHX-UHFFFAOYSA-N
Compound name
5-cyano-3-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.0041 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.01138 138.8
[M+Na]+ 189.99332 150.6
[M-H]- 165.99682 142.5
[M+NH4]+ 185.03792 159.3
[M+K]+ 205.96726 148.0
[M+H-H2O]+ 150.00136 127.7
[M+HCOO]- 212.00230 154.3
[M+CH3COO]- 226.01795 187.0
[M+Na-2H]- 187.97877 139.4
[M]+ 167.00355 136.3
[M]- 167.00465 136.3
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.