CID 597615

Methyl 2-amino-4-ethyl-5-methyl-3-thiophenecarboxylate

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CCC1=C(SC(=C1C(=O)OC)N)C
InChI
InChI=1S/C9H13NO2S/c1-4-6-5(2)13-8(10)7(6)9(11)12-3/h4,10H2,1-3H3
InChIKey
ODDNCALHGKYZJB-UHFFFAOYSA-N
Compound name
methyl 2-amino-4-ethyl-5-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
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 142.7
[M+Na]+ 222.05592 152.0
[M-H]- 198.05942 146.9
[M+NH4]+ 217.10052 164.5
[M+K]+ 238.02986 149.7
[M+H-H2O]+ 182.06396 137.5
[M+HCOO]- 244.06490 162.4
[M+CH3COO]- 258.08055 186.2
[M+Na-2H]- 220.04137 141.5
[M]+ 199.06615 146.3
[M]- 199.06725 146.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.