CID 3865966

4-(4-methoxyphenyl)-5-methylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C13H12O3S
SMILES
CC1=C(C=C(S1)C(=O)O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C13H12O3S/c1-8-11(7-12(17-8)13(14)15)9-3-5-10(16-2)6-4-9/h3-7H,1-2H3,(H,14,15)
InChIKey
LVMYIOZBPWDMAD-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-5-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

248.05072 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.05800 153.5
[M+Na]+ 271.03994 163.0
[M-H]- 247.04344 160.2
[M+NH4]+ 266.08454 172.9
[M+K]+ 287.01388 159.4
[M+H-H2O]+ 231.04798 147.9
[M+HCOO]- 293.04892 172.3
[M+CH3COO]- 307.06457 189.7
[M+Na-2H]- 269.02539 153.2
[M]+ 248.05017 157.9
[M]- 248.05127 157.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.