CID 12649938

3-ethylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C7H8O2S
SMILES
CCC1=C(SC=C1)C(=O)O
InChI
InChI=1S/C7H8O2S/c1-2-5-3-4-10-6(5)7(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKey
BSMFSESXBONEOI-UHFFFAOYSA-N
Compound name
3-ethylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

156.0245 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.031776 130.8
[M+Na]+ 179.013718 139.8
[M-H]- 155.017224 134.0
[M+NH4]+ 174.058323 153.7
[M+K]+ 194.987658 137.7
[M+H-H2O]+ 139.021760 126.3
[M+HCOO]- 201.022701 149.6
[M+CH3COO]- 215.038351 171.7
[M+Na-2H]- 176.999166 132.0
[M]+ 156.02395142 133.1
[M]- 156.02504858 133.1
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