CID 4868419

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

Structural Information

Molecular Formula
C17H19NO2S
SMILES
CC1CCC2=C(C1)SC(=C2C(=O)C3=CC=C(C=C3)OC)N
InChI
InChI=1S/C17H19NO2S/c1-10-3-8-13-14(9-10)21-17(18)15(13)16(19)11-4-6-12(20-2)7-5-11/h4-7,10H,3,8-9,18H2,1-2H3
InChIKey
ANWFOIFNQMQTJN-UHFFFAOYSA-N
Compound name
(2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

301.11365 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.12093 168.7
[M+Na]+ 324.10287 180.1
[M+NH4]+ 319.14747 177.8
[M+K]+ 340.07681 173.1
[M-H]- 300.10637 173.5
[M+Na-2H]- 322.08832 173.9
[M]+ 301.11310 172.1
[M]- 301.11420 172.1
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

patents stripe