CID 75454465

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

Structural Information

Molecular Formula
C18H21NOS
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(SC3=C2CCC(C3)(C)C)N
InChI
InChI=1S/C18H21NOS/c1-11-4-6-12(7-5-11)16(20)15-13-8-9-18(2,3)10-14(13)21-17(15)19/h4-7H,8-10,19H2,1-3H3
InChIKey
YLLLRGILMRXIMY-UHFFFAOYSA-N
Compound name
(2-amino-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)-(4-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.1344 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14168 169.6
[M+Na]+ 322.12362 177.9
[M-H]- 298.12712 177.0
[M+NH4]+ 317.16822 190.2
[M+K]+ 338.09756 172.6
[M+H-H2O]+ 282.13166 163.9
[M+HCOO]- 344.13260 185.1
[M+CH3COO]- 358.14825 181.3
[M+Na-2H]- 320.10907 168.7
[M]+ 299.13385 169.9
[M]- 299.13495 169.9
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.