CID 597279

Ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate

Structural Information

Molecular Formula
C10H13NO3S
SMILES
CCOC(=O)C1=C(SC(=C1C)C(=O)C)N
InChI
InChI=1S/C10H13NO3S/c1-4-14-10(13)7-5(2)8(6(3)12)15-9(7)11/h4,11H2,1-3H3
InChIKey
BYBXJRFAEPGDLK-UHFFFAOYSA-N
Compound name
ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

15
Patents

227.06161 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.06889 149.8
[M+Na]+ 250.05083 158.3
[M-H]- 226.05433 153.8
[M+NH4]+ 245.09543 170.1
[M+K]+ 266.02477 156.3
[M+H-H2O]+ 210.05887 144.4
[M+HCOO]- 272.05981 168.5
[M+CH3COO]- 286.07546 191.3
[M+Na-2H]- 248.03628 147.2
[M]+ 227.06106 153.9
[M]- 227.06216 153.9
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