CID 10261542

Ethyl 3-aminothiophene-2-carboxylate

Structural Information

Molecular Formula
C7H9NO2S
SMILES
CCOC(=O)C1=C(C=CS1)N
InChI
InChI=1S/C7H9NO2S/c1-2-10-7(9)6-5(8)3-4-11-6/h3-4H,2,8H2,1H3
InChIKey
VSRVNHPIXCUMIA-UHFFFAOYSA-N
Compound name
ethyl 3-aminothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

171.0354 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.042676 134.9
[M+Na]+ 194.024618 143.4
[M-H]- 170.028124 138.8
[M+NH4]+ 189.069223 157.3
[M+K]+ 209.998558 141.6
[M+H-H2O]+ 154.032660 129.5
[M+HCOO]- 216.033601 155.5
[M+CH3COO]- 230.049251 177.8
[M+Na-2H]- 192.010066 136.0
[M]+ 171.03485142 137.1
[M]- 171.03594858 137.1
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