CID 474805

Chembl104437

Structural Information

Molecular Formula
C12H9BrO2S2
SMILES
CSC1=CC(=C(S1)C(=O)O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C12H9BrO2S2/c1-16-10-6-9(11(17-10)12(14)15)7-2-4-8(13)5-3-7/h2-6H,1H3,(H,14,15)
InChIKey
SRSUXACQNABUKH-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-5-methylsulfanylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.92273 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.93001 150.2
[M+Na]+ 350.91195 163.9
[M-H]- 326.91545 159.2
[M+NH4]+ 345.95655 170.6
[M+K]+ 366.88589 150.3
[M+H-H2O]+ 310.91999 151.4
[M+HCOO]- 372.92093 162.0
[M+CH3COO]- 386.93658 198.6
[M+Na-2H]- 348.89740 151.4
[M]+ 327.92218 172.1
[M]- 327.92328 172.1
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.