CID 819623

Methyl 2-amino-4,5-dimethylthiophene-3-carboxylate

Structural Information

Molecular Formula
C8H11NO2S
SMILES
CC1=C(SC(=C1C(=O)OC)N)C
InChI
InChI=1S/C8H11NO2S/c1-4-5(2)12-7(9)6(4)8(10)11-3/h9H2,1-3H3
InChIKey
MZBOBUPJGXDOFT-UHFFFAOYSA-N
Compound name
methyl 2-amino-4,5-dimethylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

50
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 138.1
[M+Na]+ 208.04028 147.8
[M-H]- 184.04378 142.5
[M+NH4]+ 203.08488 160.5
[M+K]+ 224.01422 145.8
[M+H-H2O]+ 168.04832 133.1
[M+HCOO]- 230.04926 158.2
[M+CH3COO]- 244.06491 183.2
[M+Na-2H]- 206.02573 137.5
[M]+ 185.05051 141.4
[M]- 185.05161 141.4
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