CID 474807

Chembl322164

Structural Information

Molecular Formula
C13H12O2S2
SMILES
CC1=CC=C(C=C1)C2=C(SC(=C2)SC)C(=O)O
InChI
InChI=1S/C13H12O2S2/c1-8-3-5-9(6-4-8)10-7-11(16-2)17-12(10)13(14)15/h3-7H,1-2H3,(H,14,15)
InChIKey
LUJHRHCZCLRSSC-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-5-methylsulfanylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.02786 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.03514 156.3
[M+Na]+ 287.01708 166.0
[M-H]- 263.02058 162.5
[M+NH4]+ 282.06168 175.3
[M+K]+ 302.99102 160.4
[M+H-H2O]+ 247.02512 151.0
[M+HCOO]- 309.02606 169.1
[M+CH3COO]- 323.04171 192.2
[M+Na-2H]- 285.00253 154.0
[M]+ 264.02731 160.1
[M]- 264.02841 160.1
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.