CID 3686650

5-methyl-4-propylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H12O2S
SMILES
CCCC1=C(SC(=C1)C(=O)O)C
InChI
InChI=1S/C9H12O2S/c1-3-4-7-5-8(9(10)11)12-6(7)2/h5H,3-4H2,1-2H3,(H,10,11)
InChIKey
BFGCRQYVYZJGHL-UHFFFAOYSA-N
Compound name
5-methyl-4-propylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

184.0558 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.063076 139.0
[M+Na]+ 207.045018 147.9
[M-H]- 183.048524 142.1
[M+NH4]+ 202.089623 161.0
[M+K]+ 223.018958 145.3
[M+H-H2O]+ 167.053060 134.3
[M+HCOO]- 229.054001 157.0
[M+CH3COO]- 243.069651 178.9
[M+Na-2H]- 205.030466 138.6
[M]+ 184.05525142 142.3
[M]- 184.05634858 142.3
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