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]+ 344.131476 181.3
[M+Na]+ 366.113418 185.9
[M-H]- 342.116924 188.0
[M+NH4]+ 361.158023 197.3
[M+K]+ 382.087358 181.7
[M+H-H2O]+ 326.121460 174.1
[M+HCOO]- 388.122401 196.6
[M+CH3COO]- 402.138051 210.9
[M+Na-2H]- 364.098866 180.1
[M]+ 343.12365142 183.0
[M]- 343.12474858 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.