CID 4112479

632332-28-6

Structural Information

Molecular Formula
C14H18ClNO3S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(C)Cl
InChI
InChI=1S/C14H18ClNO3S/c1-3-19-14(18)11-9-6-4-5-7-10(9)20-13(11)16-12(17)8(2)15/h8H,3-7H2,1-2H3,(H,16,17)
InChIKey
OVWGQECBFPPPKW-UHFFFAOYSA-N
Compound name
ethyl 2-(2-chloropropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

315.06958 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07686 171.9
[M+Na]+ 338.05880 177.8
[M-H]- 314.06230 176.0
[M+NH4]+ 333.10340 190.5
[M+K]+ 354.03274 174.0
[M+H-H2O]+ 298.06684 167.5
[M+HCOO]- 360.06778 181.8
[M+CH3COO]- 374.08343 204.7
[M+Na-2H]- 336.04425 169.4
[M]+ 315.06903 175.9
[M]- 315.07013 175.9
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

patents stripe