CID 2788861

76981-73-2

Structural Information

Molecular Formula
C14H19NO3S
SMILES
CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)C
InChI
InChI=1S/C14H19NO3S/c1-4-18-14(17)12-10-6-5-8(2)7-11(10)19-13(12)15-9(3)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKey
MMOGJFVKKPVAKG-UHFFFAOYSA-N
Compound name
ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

281.10855 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11583 164.8
[M+Na]+ 304.09777 171.1
[M-H]- 280.10127 169.1
[M+NH4]+ 299.14237 184.2
[M+K]+ 320.07171 168.5
[M+H-H2O]+ 264.10581 159.4
[M+HCOO]- 326.10675 180.1
[M+CH3COO]- 340.12240 201.4
[M+Na-2H]- 302.08322 163.0
[M]+ 281.10800 167.7
[M]- 281.10910 167.7
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

patents stripe