CID 474799

Ethyl 5-methylthio-3-phenylthiophene-2-carboxylate

Structural Information

Molecular Formula
C14H14O2S2
SMILES
CCOC(=O)C1=C(C=C(S1)SC)C2=CC=CC=C2
InChI
InChI=1S/C14H14O2S2/c1-3-16-14(15)13-11(9-12(17-2)18-13)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKey
GGZLXTHMLOSPGP-UHFFFAOYSA-N
Compound name
ethyl 5-methylsulfanyl-3-phenylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.04352 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.05080 161.7
[M+Na]+ 301.03274 170.8
[M-H]- 277.03624 168.9
[M+NH4]+ 296.07734 180.7
[M+K]+ 317.00668 166.0
[M+H-H2O]+ 261.04078 155.8
[M+HCOO]- 323.04172 175.9
[M+CH3COO]- 337.05737 195.9
[M+Na-2H]- 299.01819 159.9
[M]+ 278.04297 167.2
[M]- 278.04407 167.2
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.