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 172.5
[M+Na]+ 324.13924 176.4
[M-H]- 300.14274 178.9
[M+NH4]+ 319.18384 188.1
[M+K]+ 340.11318 175.3
[M+H-H2O]+ 284.14728 165.7
[M+HCOO]- 346.14822 186.0
[M+CH3COO]- 360.16387 182.0
[M+Na-2H]- 322.12469 171.4
[M]+ 301.14947 169.9
[M]- 301.15057 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.