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 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.