CID 391234

52580-57-1

Structural Information

Molecular Formula
C18H19NO3S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H19NO3S/c1-2-22-18(21)15-13-10-6-7-11-14(13)23-17(15)19-16(20)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,19,20)
InChIKey
NXQQGHWARSPUAH-UHFFFAOYSA-N
Compound name
ethyl 2-benzamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

329.10855 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11583 176.8
[M+Na]+ 352.09777 182.0
[M-H]- 328.10127 183.8
[M+NH4]+ 347.14237 193.5
[M+K]+ 368.07171 178.0
[M+H-H2O]+ 312.10581 169.9
[M+HCOO]- 374.10675 192.5
[M+CH3COO]- 388.12240 208.0
[M+Na-2H]- 350.08322 176.1
[M]+ 329.10800 178.2
[M]- 329.10910 178.2
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.