CID 4961650

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

Structural Information

Molecular Formula
C17H19NOS
SMILES
CC1CCC2=C(C1)SC(=C2C(=O)C3=CC=CC(=C3)C)N
InChI
InChI=1S/C17H19NOS/c1-10-4-3-5-12(8-10)16(19)15-13-7-6-11(2)9-14(13)20-17(15)18/h3-5,8,11H,6-7,9,18H2,1-2H3
InChIKey
LVFUJBNKVVMXQX-UHFFFAOYSA-N
Compound name
(2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

285.11874 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.126016 166.0
[M+Na]+ 308.107958 173.8
[M-H]- 284.111464 173.4
[M+NH4]+ 303.152563 185.2
[M+K]+ 324.081898 168.5
[M+H-H2O]+ 268.116000 159.9
[M+HCOO]- 330.116941 181.8
[M+CH3COO]- 344.132591 177.7
[M+Na-2H]- 306.093406 164.2
[M]+ 285.11819142 165.6
[M]- 285.11928858 165.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.