CID 686161

4651-72-3

Structural Information

Molecular Formula
C15H15NOS
SMILES
C1CCC2=C(C1)C(=C(S2)N)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C15H15NOS/c16-15-13(11-8-4-5-9-12(11)18-15)14(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,16H2
InChIKey
QJCQJXOEXKINTC-UHFFFAOYSA-N
Compound name
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

25
Patents

257.08743 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09471 156.2
[M+Na]+ 280.07665 167.9
[M+NH4]+ 275.12125 166.3
[M+K]+ 296.05059 160.4
[M-H]- 256.08015 161.5
[M+Na-2H]- 278.06210 162.8
[M]+ 257.08688 159.8
[M]- 257.08798 159.8
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

patents stripe