CID 78263

Ethyl 2-amino-5-ethyl-3-thenoate

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CCC1=CC(=C(S1)N)C(=O)OCC
InChI
InChI=1S/C9H13NO2S/c1-3-6-5-7(8(10)13-6)9(11)12-4-2/h5H,3-4,10H2,1-2H3
InChIKey
WJZCEFNVWQJNQI-UHFFFAOYSA-N
Compound name
ethyl 2-amino-5-ethylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

155
Patents

199.0667 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.07398 143.4
[M+Na]+ 222.05592 151.8
[M-H]- 198.05942 147.2
[M+NH4]+ 217.10052 164.9
[M+K]+ 238.02986 149.5
[M+H-H2O]+ 182.06396 137.9
[M+HCOO]- 244.06490 163.2
[M+CH3COO]- 258.08055 185.0
[M+Na-2H]- 220.04137 142.8
[M]+ 199.06615 146.7
[M]- 199.06725 146.7
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