CID 474806

Chembl318357

Structural Information

Molecular Formula
C15H16O2S2
SMILES
CCOC(=O)C1=C(C=C(S1)SC)C2=CC=C(C=C2)C
InChI
InChI=1S/C15H16O2S2/c1-4-17-15(16)14-12(9-13(18-3)19-14)11-7-5-10(2)6-8-11/h5-9H,4H2,1-3H3
InChIKey
VTJWZAPTFBDCLV-UHFFFAOYSA-N
Compound name
ethyl 3-(4-methylphenyl)-5-methylsulfanylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.05917 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.06645 165.2
[M+Na]+ 315.04839 174.6
[M-H]- 291.05189 172.6
[M+NH4]+ 310.09299 183.9
[M+K]+ 331.02233 169.5
[M+H-H2O]+ 275.05643 159.3
[M+HCOO]- 337.05737 179.0
[M+CH3COO]- 351.07302 199.9
[M+Na-2H]- 313.03384 162.3
[M]+ 292.05862 171.5
[M]- 292.05972 171.5
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.