CID 2113906

4-ethyl-5-propylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C10H14O2S
SMILES
CCCC1=C(C=C(S1)C(=O)O)CC
InChI
InChI=1S/C10H14O2S/c1-3-5-8-7(4-2)6-9(13-8)10(11)12/h6H,3-5H2,1-2H3,(H,11,12)
InChIKey
QIFYZRSSOKPILW-UHFFFAOYSA-N
Compound name
4-ethyl-5-propylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

198.07146 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.078736 143.5
[M+Na]+ 221.060678 152.0
[M-H]- 197.064184 146.4
[M+NH4]+ 216.105283 165.0
[M+K]+ 237.034618 149.1
[M+H-H2O]+ 181.068720 138.7
[M+HCOO]- 243.069661 161.2
[M+CH3COO]- 257.085311 181.9
[M+Na-2H]- 219.046126 142.6
[M]+ 198.07091142 147.2
[M]- 198.07200858 147.2
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