CID 474804

Chembl104781

Structural Information

Molecular Formula
C14H13BrO2S2
SMILES
CCOC(=O)C1=C(C=C(S1)SC)C2=CC=C(C=C2)Br
InChI
InChI=1S/C14H13BrO2S2/c1-3-17-14(16)13-11(8-12(18-2)19-13)9-4-6-10(15)7-5-9/h4-8H,3H2,1-2H3
InChIKey
QOXLJPUDQOTAJN-UHFFFAOYSA-N
Compound name
ethyl 3-(4-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.95404 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.96132 158.7
[M+Na]+ 378.94326 172.3
[M-H]- 354.94676 168.8
[M+NH4]+ 373.98786 178.9
[M+K]+ 394.91720 159.2
[M+H-H2O]+ 338.95130 159.5
[M+HCOO]- 400.95224 171.4
[M+CH3COO]- 414.96789 205.7
[M+Na-2H]- 376.92871 159.4
[M]+ 355.95349 182.9
[M]- 355.95459 182.9
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.