CID 4961585

793716-17-3

Structural Information

Molecular Formula
C18H21NO3S
SMILES
CC1CCC2=C(C1)SC(=C2C(=O)C3=CC(=CC(=C3)OC)OC)N
InChI
InChI=1S/C18H21NO3S/c1-10-4-5-14-15(6-10)23-18(19)16(14)17(20)11-7-12(21-2)9-13(8-11)22-3/h7-10H,4-6,19H2,1-3H3
InChIKey
OEYBEDPNONVHAN-UHFFFAOYSA-N
Compound name
(2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3,5-dimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1242 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13148 176.6
[M+Na]+ 354.11342 187.6
[M+NH4]+ 349.15802 184.9
[M+K]+ 370.08736 181.1
[M-H]- 330.11692 180.9
[M+Na-2H]- 352.09887 180.9
[M]+ 331.12365 179.8
[M]- 331.12475 179.8
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.