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 169.5
[M+Na]+ 324.10287 177.0
[M-H]- 300.10637 176.8
[M+NH4]+ 319.14747 187.8
[M+K]+ 340.07681 172.3
[M+H-H2O]+ 284.11091 163.2
[M+HCOO]- 346.11185 185.5
[M+CH3COO]- 360.12750 205.9
[M+Na-2H]- 322.08832 167.8
[M]+ 301.11310 170.4
[M]- 301.11420 170.4
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