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

6
Patents

195.0354 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.04268 145.5
[M+Na]+ 218.02462 157.1
[M-H]- 194.02812 150.3
[M+NH4]+ 213.06922 165.8
[M+K]+ 233.99856 154.8
[M+H-H2O]+ 178.03266 133.9
[M+HCOO]- 240.03360 161.8
[M+CH3COO]- 254.04925 194.2
[M+Na-2H]- 216.01007 145.7
[M]+ 195.03485 145.3
[M]- 195.03595 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