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

7
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

literature stripe

Patent stripe

patents stripe