CID 2512481

4-ethyl-5-methylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C8H10O2S
SMILES
CCC1=C(SC(=C1)C(=O)O)C
InChI
InChI=1S/C8H10O2S/c1-3-6-4-7(8(9)10)11-5(6)2/h4H,3H2,1-2H3,(H,9,10)
InChIKey
GSSWLCSRUGMXBK-UHFFFAOYSA-N
Compound name
4-ethyl-5-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

170.04015 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.047426 134.4
[M+Na]+ 193.029368 143.8
[M-H]- 169.032874 137.7
[M+NH4]+ 188.073973 157.0
[M+K]+ 209.003308 141.4
[M+H-H2O]+ 153.037410 130.0
[M+HCOO]- 215.038351 152.8
[M+CH3COO]- 229.054001 175.9
[M+Na-2H]- 191.014816 134.5
[M]+ 170.03960142 137.4
[M]- 170.04069858 137.4
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

patents stripe