CID 474797

Ethyl 4-cyano-3-hydroxy-5-(methylthio)thiophene-2-carboxylate

Structural Information

Molecular Formula
C9H9NO3S2
SMILES
CCOC(=O)C1=C(C(=C(S1)SC)C#N)O
InChI
InChI=1S/C9H9NO3S2/c1-3-13-8(12)7-6(11)5(4-10)9(14-2)15-7/h11H,3H2,1-2H3
InChIKey
QIDAHTFFTBMWHZ-UHFFFAOYSA-N
Compound name
ethyl 4-cyano-3-hydroxy-5-methylsulfanylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.00238 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.00966 157.8
[M+Na]+ 265.99160 169.3
[M-H]- 241.99510 161.7
[M+NH4]+ 261.03620 176.0
[M+K]+ 281.96554 166.2
[M+H-H2O]+ 225.99964 146.7
[M+HCOO]- 288.00058 167.5
[M+CH3COO]- 302.01623 198.9
[M+Na-2H]- 263.97705 155.5
[M]+ 243.00183 158.4
[M]- 243.00293 158.4
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

No patent data available for this compound.