CID 3046062

1-butanone, 1-benzo(b)thien-3-yl-4-(hexahydro-1h-azepin-1-yl)-, hydrobromide

Structural Information

Molecular Formula
C18H23NOS
SMILES
C1CCCN(CC1)CCCC(=O)C2=CSC3=CC=CC=C32
InChI
InChI=1S/C18H23NOS/c20-17(9-7-13-19-11-5-1-2-6-12-19)16-14-21-18-10-4-3-8-15(16)18/h3-4,8,10,14H,1-2,5-7,9,11-13H2
InChIKey
PPMPZQMQIBEACY-UHFFFAOYSA-N
Compound name
4-(azepan-1-yl)-1-(1-benzothiophen-3-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.15002 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.15730 170.7
[M+Na]+ 324.13924 180.6
[M+NH4]+ 319.18384 179.1
[M+K]+ 340.11318 173.8
[M-H]- 300.14274 174.3
[M+Na-2H]- 322.12469 176.4
[M]+ 301.14947 173.6
[M]- 301.15057 173.6
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.