CID 737094

2-amino-5-ethyl-3-thiophenecarboxylic acid methyl ester

Structural Information

Molecular Formula
C8H11NO2S
SMILES
CCC1=CC(=C(S1)N)C(=O)OC
InChI
InChI=1S/C8H11NO2S/c1-3-5-4-6(7(9)12-5)8(10)11-2/h4H,3,9H2,1-2H3
InChIKey
YFGOHKLTZXZUPH-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-ethylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

59
Patents

185.05106 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.058336 138.9
[M+Na]+ 208.040278 147.7
[M-H]- 184.043784 142.9
[M+NH4]+ 203.084883 160.9
[M+K]+ 224.014218 145.7
[M+H-H2O]+ 168.048320 133.6
[M+HCOO]- 230.049261 159.0
[M+CH3COO]- 244.064911 182.0
[M+Na-2H]- 206.025726 138.8
[M]+ 185.05051142 141.8
[M]- 185.05160858 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