CID 12678707

2-ethylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C7H8O2S
SMILES
CCC1=C(C=CS1)C(=O)O
InChI
InChI=1S/C7H8O2S/c1-2-6-5(7(8)9)3-4-10-6/h3-4H,2H2,1H3,(H,8,9)
InChIKey
LMXGLAZELVIQOB-UHFFFAOYSA-N
Compound name
2-ethylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

156.0245 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.03178 130.8
[M+Na]+ 179.01372 139.8
[M-H]- 155.01722 134.0
[M+NH4]+ 174.05832 153.7
[M+K]+ 194.98766 137.7
[M+H-H2O]+ 139.02176 126.3
[M+HCOO]- 201.02270 149.6
[M+CH3COO]- 215.03835 171.7
[M+Na-2H]- 176.99917 132.0
[M]+ 156.02395 133.1
[M]- 156.02505 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