CID 3427251

4-ethyl-5-methylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C8H10O2S
SMILES
CCC1=C(SC=C1C(=O)O)C
InChI
InChI=1S/C8H10O2S/c1-3-6-5(2)11-4-7(6)8(9)10/h4H,3H2,1-2H3,(H,9,10)
InChIKey
PLGXACUSGWZNKZ-UHFFFAOYSA-N
Compound name
4-ethyl-5-methylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

170.04015 Da
Monoisotopic Mass

2.3
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

No literature data available for this compound.

Patent stripe

patents stripe