CID 521132

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

Structural Information

Molecular Formula
C8H11NO2S
SMILES
CCOC(=O)C1=C(SC=C1C)N
InChI
InChI=1S/C8H11NO2S/c1-3-11-8(10)6-5(2)4-12-7(6)9/h4H,3,9H2,1-2H3
InChIKey
ILYCZKOBLRJJSW-UHFFFAOYSA-N
Compound name
ethyl 2-amino-4-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

454
Patents

185.05106 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05834 138.9
[M+Na]+ 208.04028 147.7
[M-H]- 184.04378 142.9
[M+NH4]+ 203.08488 160.9
[M+K]+ 224.01422 145.7
[M+H-H2O]+ 168.04832 133.6
[M+HCOO]- 230.04926 159.0
[M+CH3COO]- 244.06491 182.0
[M+Na-2H]- 206.02573 138.8
[M]+ 185.05051 141.8
[M]- 185.05161 141.8
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