CID 3060339

Brn 5115748

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1242 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13148 179.7
[M+Na]+ 366.11342 189.4
[M+NH4]+ 361.15802 187.6
[M+K]+ 382.08736 182.6
[M-H]- 342.11692 183.5
[M+Na-2H]- 364.09887 184.5
[M]+ 343.12365 182.4
[M]- 343.12475 182.4
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.