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]+ 264.06888 158.3
[M+Na]+ 286.05082 167.2
[M-H]- 262.05432 163.1
[M+NH4]+ 281.09542 178.1
[M+K]+ 302.02476 163.8
[M+H-H2O]+ 246.05886 152.6
[M+HCOO]- 308.05980 177.7
[M+CH3COO]- 322.07545 196.2
[M+Na-2H]- 284.03627 159.2
[M]+ 263.06105 163.7
[M]- 263.06215 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.