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]+ 286.12602 166.0
[M+Na]+ 308.10796 173.8
[M-H]- 284.11146 173.4
[M+NH4]+ 303.15256 185.2
[M+K]+ 324.08190 168.5
[M+H-H2O]+ 268.11600 159.9
[M+HCOO]- 330.11694 181.8
[M+CH3COO]- 344.13259 177.7
[M+Na-2H]- 306.09341 164.2
[M]+ 285.11819 165.6
[M]- 285.11929 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.