CID 59179684

Ethyl 5-cyano-3-methylthiophene-2-carboxylate

Structural Information

Molecular Formula
C9H9NO2S
SMILES
CCOC(=O)C1=C(C=C(S1)C#N)C
InChI
InChI=1S/C9H9NO2S/c1-3-12-9(11)8-6(2)4-7(5-10)13-8/h4H,3H2,1-2H3
InChIKey
HFXQOKWUVZAUKT-UHFFFAOYSA-N
Compound name
ethyl 5-cyano-3-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

195.0354 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.042676 145.5
[M+Na]+ 218.024618 157.1
[M-H]- 194.028124 150.3
[M+NH4]+ 213.069223 165.8
[M+K]+ 233.998558 154.8
[M+H-H2O]+ 178.032660 133.9
[M+HCOO]- 240.033601 161.8
[M+CH3COO]- 254.049251 194.2
[M+Na-2H]- 216.010066 145.7
[M]+ 195.03485142 145.3
[M]- 195.03594858 145.3
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

patents stripe