CID 4713522

{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}formic acid

Structural Information

Molecular Formula
C13H15NO5S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(=O)O
InChI
InChI=1S/C13H15NO5S/c1-2-19-13(18)9-7-5-3-4-6-8(7)20-11(9)14-10(15)12(16)17/h2-6H2,1H3,(H,14,15)(H,16,17)
InChIKey
QKMKZLLMYLVVDI-UHFFFAOYSA-N
Compound name
2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.0671 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.07438 165.9
[M+Na]+ 320.05632 170.8
[M-H]- 296.05982 168.5
[M+NH4]+ 315.10092 183.2
[M+K]+ 336.03026 168.7
[M+H-H2O]+ 280.06436 160.6
[M+HCOO]- 342.06530 179.6
[M+CH3COO]- 356.08095 198.7
[M+Na-2H]- 318.04177 164.3
[M]+ 297.06655 167.6
[M]- 297.06765 167.6
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

No patent data available for this compound.