CID 24209068

Ethyl 3-(3-amino-1-benzothien-2-yl)-3-oxopropanoate

Structural Information

Molecular Formula
C13H13NO3S
SMILES
CCOC(=O)CC(=O)C1=C(C2=CC=CC=C2S1)N
InChI
InChI=1S/C13H13NO3S/c1-2-17-11(16)7-9(15)13-12(14)8-5-3-4-6-10(8)18-13/h3-6H,2,7,14H2,1H3
InChIKey
NFHZNVHIDXFGNE-UHFFFAOYSA-N
Compound name
ethyl 3-(3-amino-1-benzothiophen-2-yl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.0616 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.068876 158.3
[M+Na]+ 286.050818 167.2
[M-H]- 262.054324 163.1
[M+NH4]+ 281.095423 178.1
[M+K]+ 302.024758 163.8
[M+H-H2O]+ 246.058860 152.6
[M+HCOO]- 308.059801 177.7
[M+CH3COO]- 322.075451 196.2
[M+Na-2H]- 284.036266 159.2
[M]+ 263.06105142 163.7
[M]- 263.06214858 163.7
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.