CID 40409

52535-69-0

Structural Information

Molecular Formula
C19H21NO3S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC3=CC=CC=C3
InChI
InChI=1S/C19H21NO3S/c1-2-23-19(22)17-14-10-6-7-11-15(14)24-18(17)20-16(21)12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,20,21)
InChIKey
ANKZPSQIMCYPIC-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

6
Patents

343.1242 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13148 181.3
[M+Na]+ 366.11342 185.9
[M-H]- 342.11692 188.0
[M+NH4]+ 361.15802 197.3
[M+K]+ 382.08736 181.7
[M+H-H2O]+ 326.12146 174.1
[M+HCOO]- 388.12240 196.6
[M+CH3COO]- 402.13805 210.9
[M+Na-2H]- 364.09887 180.1
[M]+ 343.12365 183.0
[M]- 343.12475 183.0
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