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

literature stripe

Patent stripe

patents stripe