CID 2554430

3-(3,5-dimethoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

Structural Information

Molecular Formula
C17H19NO3S
SMILES
COC1=CC(=CC(=C1)C(=O)C2=C(SC3=C2CCCC3)N)OC
InChI
InChI=1S/C17H19NO3S/c1-20-11-7-10(8-12(9-11)21-2)16(19)15-13-5-3-4-6-14(13)22-17(15)18/h7-9H,3-6,18H2,1-2H3
InChIKey
KGTRUCMMVYOPBX-UHFFFAOYSA-N
Compound name
(2-amino-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

317.10855 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.11583 172.6
[M+Na]+ 340.09777 179.9
[M-H]- 316.10127 179.9
[M+NH4]+ 335.14237 190.2
[M+K]+ 356.07171 175.8
[M+H-H2O]+ 300.10581 166.2
[M+HCOO]- 362.10675 188.8
[M+CH3COO]- 376.12240 208.1
[M+Na-2H]- 338.08322 171.3
[M]+ 317.10800 175.0
[M]- 317.10910 175.0
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.